(2S)-1-[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]-N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[1-[[1-[[3-[[1-amino-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-6-[2,6-bis[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoylamino]-1-oxohexan-2-yl]amino]-6-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

C226H377N59O52 — CID 46830143

IUPAC(2S)-1-[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]-N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[1-[[1-[[3-[[1-amino-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-6-[2,6-bis[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoylamino]-1-oxohexan-2-yl]amino]-6-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(/N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)[C@@H](C)CC)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)NCCCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN/C(N)=N\[H])NC(=O)[C@@H](N)CCCN/C(N)=N/[H])[C@@H](C)CC)C(=O)NC(CCCCNC(=O)C(CCCCNC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)[C@@H](C)CC)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)[C@@H](C)CC)C(=O)NCCC(=O)NC(CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)COc1cc(/C=C\c2cc(OC)c(OC)c(OC)c2)ccc1OC)C(N)=O
InChIInChI=1S/C226H377N59O52/c1-21-141(13)186(278-193(295)156(228)125-137(5)6)212(314)275-172(130-146-65-74-152(287)75-66-146)216(318)283-98-42-57-175(283)207(309)269-166(53-37-91-258-223(240)241)202(304)265-162(50-34-88-255-220(234)235)197(299)251-85-30-26-47-160(263-201(303)165(52-36-90-257-222(238)239)267-204(306)168(55-39-93-260-225(244)245)271-209(311)177-59-44-100-285(177)218(320)174(132-148-69-78-154(289)79-70-148)277-214(316)188(143(15)23-3)280-195(297)158(230)127-139(9)10)196(298)250-84-31-27-48-161(199(301)253-95-81-184(291)262-159(191(231)293)46-25-29-83-248-183(290)82-101-325-103-105-327-107-109-329-111-113-331-115-117-333-119-121-335-123-124-336-122-120-334-118-116-332-114-112-330-110-108-328-106-104-326-102-96-249-185(292)136-337-180-133-149(71-80-179(180)321-17)61-62-150-134-181(322-18)190(324-20)182(135-150)323-19)264-200(302)164(268-205(307)170(128-140(11)12)274-211(313)189(144(16)24-4)281-206(308)171(129-145-63-72-151(286)73-64-145)273-210(312)178-60-41-97-282(178)215(317)169(56-40-94-261-226(246)247)272-192(294)155(227)45-33-87-254-219(232)233)49-28-32-86-252-198(300)163(51-35-89-256-221(236)237)266-203(305)167(54-38-92-259-224(242)243)270-208(310)176-58-43-99-284(176)217(319)173(131-147-67-76-153(288)77-68-147)276-213(315)187(142(14)22-2)279-194(296)157(229)126-138(7)8/h61-80,133-135,137-144,155-178,186-189,286-289H,21-60,81-132,136,227-230H2,1-20H3,(H2,231,293)(H,248,290)(H,249,292)(H,250,298)(H,251,299)(H,252,300)(H,253,301)(H,262,291)(H,263,303)(H,264,302)(H,265,304)(H,266,305)(H,267,306)(H,268,307)(H,269,309)(H,270,310)(H,271,311)(H,272,294)(H,273,312)(H,274,313)(H,275,314)(H,276,315)(H,277,316)(H,278,295)(H,279,296)(H,280,297)(H,281,308)(H4,232,233,254)(H4,234,235,255)(H4,236,237,256)(H4,238,239,257)(H4,240,241,258)(H4,242,243,259)(H4,244,245,260)(H4,246,247,261)/b62-61-/t141-,142-,143-,144-,155-,156-,157-,158-,159?,160?,161?,162-,163-,164?,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,177-,178-,186-,187-,188-,189-/m0/s1
InChIKeyLMCAMSMRINALIP-OPQCFXAYSA-N
MW4752.86 g/mol
LogP-3.65
Rot. Bonds175

About (2S)-1-[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]-N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[1-[[1-[[3-[[1-amino-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-6-[2,6-bis[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoylamino]-1-oxohexan-2-yl]amino]-6-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]-N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[1-[[1-[[3-[[1-amino-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-6-[2,6-bis[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoylamino]-1-oxohexan-2-yl]amino]-6-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 46830143) has the molecular formula C226H377N59O52 and a molecular weight of 4752.86 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]-N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[1-[[1-[[3-[[1-amino-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-6-[2,6-bis[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoylamino]-1-oxohexan-2-yl]amino]-6-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]-N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[1-[[1-[[3-[[1-amino-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-6-[2,6-bis[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoylamino]-1-oxohexan-2-yl]amino]-6-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
PubChem CID46830143
Molecular FormulaC226H377N59O52
Molecular Weight4752.86 g/mol
Exact Mass4749.87
IUPAC Name(2S)-1-[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]-N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[1-[[1-[[3-[[1-amino-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-6-[2,6-bis[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoylamino]-1-oxohexan-2-yl]amino]-6-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(/N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)[C@@H](C)CC)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)NCCCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN/C(N)=N\[H])NC(=O)[C@@H](N)CCCN/C(N)=N/[H])[C@@H](C)CC)C(=O)NC(CCCCNC(=O)C(CCCCNC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)[C@@H](C)CC)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)[C@@H](C)CC)C(=O)NCCC(=O)NC(CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)COc1cc(/C=C\c2cc(OC)c(OC)c(OC)c2)ccc1OC)C(N)=O
InChIInChI=1S/C226H377N59O52/c1-21-141(13)186(278-193(295)156(228)125-137(5)6)212(314)275-172(130-146-65-74-152(287)75-66-146)216(318)283-98-42-57-175(283)207(309)269-166(53-37-91-258-223(240)241)202(304)265-162(50-34-88-255-220(234)235)197(299)251-85-30-26-47-160(263-201(303)165(52-36-90-257-222(238)239)267-204(306)168(55-39-93-260-225(244)245)271-209(311)177-59-44-100-285(177)218(320)174(132-148-69-78-154(289)79-70-148)277-214(316)188(143(15)23-3)280-195(297)158(230)127-139(9)10)196(298)250-84-31-27-48-161(199(301)253-95-81-184(291)262-159(191(231)293)46-25-29-83-248-183(290)82-101-325-103-105-327-107-109-329-111-113-331-115-117-333-119-121-335-123-124-336-122-120-334-118-116-332-114-112-330-110-108-328-106-104-326-102-96-249-185(292)136-337-180-133-149(71-80-179(180)321-17)61-62-150-134-181(322-18)190(324-20)182(135-150)323-19)264-200(302)164(268-205(307)170(128-140(11)12)274-211(313)189(144(16)24-4)281-206(308)171(129-145-63-72-151(286)73-64-145)273-210(312)178-60-41-97-282(178)215(317)169(56-40-94-261-226(246)247)272-192(294)155(227)45-33-87-254-219(232)233)49-28-32-86-252-198(300)163(51-35-89-256-221(236)237)266-203(305)167(54-38-92-259-224(242)243)270-208(310)176-58-43-99-284(176)217(319)173(131-147-67-76-153(288)77-68-147)276-213(315)187(142(14)22-2)279-194(296)157(229)126-138(7)8/h61-80,133-135,137-144,155-178,186-189,286-289H,21-60,81-132,136,227-230H2,1-20H3,(H2,231,293)(H,248,290)(H,249,292)(H,250,298)(H,251,299)(H,252,300)(H,253,301)(H,262,291)(H,263,303)(H,264,302)(H,265,304)(H,266,305)(H,267,306)(H,268,307)(H,269,309)(H,270,310)(H,271,311)(H,272,294)(H,273,312)(H,274,313)(H,275,314)(H,276,315)(H,277,316)(H,278,295)(H,279,296)(H,280,297)(H,281,308)(H4,232,233,254)(H4,234,235,255)(H4,236,237,256)(H4,238,239,257)(H4,240,241,258)(H4,242,243,259)(H4,244,245,260)(H4,246,247,261)/b62-61-/t141-,142-,143-,144-,155-,156-,157-,158-,159?,160?,161?,162-,163-,164?,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,177-,178-,186-,187-,188-,189-/m0/s1
InChIKeyLMCAMSMRINALIP-OPQCFXAYSA-N
XLogP-3.65
TPSA1718.04 Ų
H-Bond Donors59
H-Bond Acceptors64
Rotatable Bonds175
Heavy Atoms337
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004752.86
LogP ≤ 5-3.65
H-Bond Donors ≤ 559
H-Bond Acceptors ≤ 1064

Analyze (2S)-1-[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]-N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[1-[[1-[[3-[[1-amino-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-6-[2,6-bis[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoylamino]-1-oxohexan-2-yl]amino]-6-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carboxylic acid
CID 118730719
2-[[2-[[1-[1-[2-[[2-[[1-[1-[2-[[2-[[1-[1-[1-[2-[[1-[2-[[1-[2-[[2-[[1-[1-[2-[[1-[2-[[2-[(2-amino-5-carbamimidamidopentanoyl)amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoic acid
CID 175663209
(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carboxylic acid
CID 118730915
(3S)-4-[[(2S)-6-amino-1-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-5-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1,5-diamino-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-oxobutanoic acid
CID 46889827
(3S)-3-amino-4-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 23424563
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]butanediamide
CID 72711150
(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 131676732
(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]-N-[(2S,3S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-benzoylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 175972454
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoic acid
CID 118730720
(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[2-[[2-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
CID 91971805
(2S)-1-[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]-N-[(2R)-1-[[(2R)-1-[(2S)-2-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 175917925
(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide
CID 10351521

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]-N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[1-[[1-[[3-[[1-amino-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-6-[2,6-bis[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoylamino]-1-oxohexan-2-yl]amino]-6-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]-N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[1-[[1-[[3-[[1-amino-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-6-[2,6-bis[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoylamino]-1-oxohexan-2-yl]amino]-6-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (CID 46830143) is (2S)-1-[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]-N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[1-[[1-[[3-[[1-amino-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-6-[2,6-bis[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoylamino]-1-oxohexan-2-yl]amino]-6-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]-N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[1-[[1-[[3-[[1-amino-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-6-[2,6-bis[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoylamino]-1-oxohexan-2-yl]amino]-6-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]-N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[1-[[1-[[3-[[1-amino-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-6-[2,6-bis[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoylamino]-1-oxohexan-2-yl]amino]-6-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is [H]/N=C(/N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)[C@@H](C)CC)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)NCCCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN/C(N)=N\[H])NC(=O)[C@@H](N)CCCN/C(N)=N/[H])[C@@H](C)CC)C(=O)NC(CCCCNC(=O)C(CCCCNC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)[C@@H](C)CC)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)[C@@H](C)CC)C(=O)NCCC(=O)NC(CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)COc1cc(/C=C\c2cc(OC)c(OC)c(OC)c2)ccc1OC)C(N)=O.
What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]-N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[1-[[1-[[3-[[1-amino-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-6-[2,6-bis[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoylamino]-1-oxohexan-2-yl]amino]-6-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is LMCAMSMRINALIP-OPQCFXAYSA-N. The full InChI is InChI=1S/C226H377N59O52/c1-21-141(13)186(278-193(295)156(228)125-137(5)6)212(314)275-172(130-146-65-74-152(287)75-66-146)216(318)283-98-42-57-175(283)207(309)269-166(53-37-91-258-223(240)241)202(304)265-162(50-34-88-255-220(234)235)197(299)251-85-30-26-47-160(263-201(303)165(52-36-90-257-222(238)239)267-204(306)168(55-39-93-260-225(244)245)271-209(311)177-59-44-100-285(177)218(320)174(132-148-69-78-154(289)79-70-148)277-214(316)188(143(15)23-3)280-195(297)158(230)127-139(9)10)196(298)250-84-31-27-48-161(199(301)253-95-81-184(291)262-159(191(231)293)46-25-29-83-248-183(290)82-101-325-103-105-327-107-109-329-111-113-331-115-117-333-119-121-335-123-124-336-122-120-334-118-116-332-114-112-330-110-108-328-106-104-326-102-96-249-185(292)136-337-180-133-149(71-80-179(180)321-17)61-62-150-134-181(322-18)190(324-20)182(135-150)323-19)264-200(302)164(268-205(307)170(128-140(11)12)274-211(313)189(144(16)24-4)281-206(308)171(129-145-63-72-151(286)73-64-145)273-210(312)178-60-41-97-282(178)215(317)169(56-40-94-261-226(246)247)272-192(294)155(227)45-33-87-254-219(232)233)49-28-32-86-252-198(300)163(51-35-89-256-221(236)237)266-203(305)167(54-38-92-259-224(242)243)270-208(310)176-58-43-99-284(176)217(319)173(131-147-67-76-153(288)77-68-147)276-213(315)187(142(14)22-2)279-194(296)157(229)126-138(7)8/h61-80,133-135,137-144,155-178,186-189,286-289H,21-60,81-132,136,227-230H2,1-20H3,(H2,231,293)(H,248,290)(H,249,292)(H,250,298)(H,251,299)(H,252,300)(H,253,301)(H,262,291)(H,263,303)(H,264,302)(H,265,304)(H,266,305)(H,267,306)(H,268,307)(H,269,309)(H,270,310)(H,271,311)(H,272,294)(H,273,312)(H,274,313)(H,275,314)(H,276,315)(H,277,316)(H,278,295)(H,279,296)(H,280,297)(H,281,308)(H4,232,233,254)(H4,234,235,255)(H4,236,237,256)(H4,238,239,257)(H4,240,241,258)(H4,242,243,259)(H4,244,245,260)(H4,246,247,261)/b62-61-/t141-,142-,143-,144-,155-,156-,157-,158-,159?,160?,161?,162-,163-,164?,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,177-,178-,186-,187-,188-,189-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]-N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[1-[[1-[[3-[[1-amino-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-6-[2,6-bis[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoylamino]-1-oxohexan-2-yl]amino]-6-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]-N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[1-[[1-[[3-[[1-amino-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-6-[2,6-bis[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoylamino]-1-oxohexan-2-yl]amino]-6-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 4752.86 g/mol, XLogP of -3.65, 175 rotatable bonds, 59 hydrogen bond donors, and 64 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]-N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[1-[[1-[[3-[[1-amino-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-6-[2,6-bis[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoylamino]-1-oxohexan-2-yl]amino]-6-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 46830143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).