(2S)-2,6-bis[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-5-aminopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(2S)-3-hydroxy-1-oxo-1-(propylamino)propan-2-yl]hexanamide

C156H240N50O33 — CID 171410645

IUPAC(2S)-2,6-bis[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-5-aminopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(2S)-3-hydroxy-1-oxo-1-(propylamino)propan-2-yl]hexanamide
SMILES[H]/N=C(\N)NCCC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@H](C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)NCCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(C)=O)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)NCCC)[C@@H](C)CC)C(C)C
InChIInChI=1S/C156H240N50O33/c1-12-62-173-127(216)120(80-207)200-135(224)105(187-146(235)122(82-209)202-143(232)119(77-98-79-172-84-182-98)199-134(223)109(41-28-67-178-154(165)166)186-139(228)113(73-94-46-54-100(213)55-47-94)195-132(221)107(37-24-61-158)191-150(239)126(88(9)14-3)206-137(226)111(43-30-69-180-156(169)170)189-148(237)124(86(6)7)204-145(234)117(71-92-33-19-16-20-34-92)197-141(230)115(75-96-50-58-102(215)59-51-96)193-130(219)104(184-90(11)211)39-26-65-176-152(161)162)35-21-22-63-174-128(217)121(81-208)201-142(231)118(76-97-78-171-83-181-97)198-133(222)108(40-27-66-177-153(163)164)185-138(227)112(72-93-44-52-99(212)53-45-93)194-131(220)106(36-23-60-157)190-149(238)125(87(8)13-2)205-136(225)110(42-29-68-179-155(167)168)188-147(236)123(85(4)5)203-144(233)116(70-91-31-17-15-18-32-91)196-140(229)114(74-95-48-56-101(214)57-49-95)192-129(218)103(183-89(10)210)38-25-64-175-151(159)160/h15-20,31-34,44-59,78-79,83-88,103-126,207-209,212-215H,12-14,21-30,35-43,60-77,80-82,157-158H2,1-11H3,(H,171,181)(H,172,182)(H,173,216)(H,174,217)(H,183,210)(H,184,211)(H,185,227)(H,186,228)(H,187,235)(H,188,236)(H,189,237)(H,190,238)(H,191,239)(H,192,218)(H,193,219)(H,194,220)(H,195,221)(H,196,229)(H,197,230)(H,198,222)(H,199,223)(H,200,224)(H,201,231)(H,202,232)(H,203,233)(H,204,234)(H,205,225)(H,206,226)(H4,159,160,175)(H4,161,162,176)(H4,163,164,177)(H4,165,166,178)(H4,167,168,179)(H4,169,170,180)/t87-,88-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118+,119+,120-,121-,122-,123+,124+,125-,126-/m0/s1
InChIKeyYEEYROVFZVEWHR-JQXPDIDJSA-N
MW3343.95 g/mol
LogP-9.88
Rot. Bonds110

About (2S)-2,6-bis[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-5-aminopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(2S)-3-hydroxy-1-oxo-1-(propylamino)propan-2-yl]hexanamide

(2S)-2,6-bis[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-5-aminopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(2S)-3-hydroxy-1-oxo-1-(propylamino)propan-2-yl]hexanamide (PubChem CID 171410645) has the molecular formula C156H240N50O33 and a molecular weight of 3343.95 g/mol. Its IUPAC name is (2S)-2,6-bis[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-5-aminopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(2S)-3-hydroxy-1-oxo-1-(propylamino)propan-2-yl]hexanamide.

Molecular Properties

Compound Name(2S)-2,6-bis[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-5-aminopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(2S)-3-hydroxy-1-oxo-1-(propylamino)propan-2-yl]hexanamide
PubChem CID171410645
Molecular FormulaC156H240N50O33
Molecular Weight3343.95 g/mol
Exact Mass3341.86
IUPAC Name(2S)-2,6-bis[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-5-aminopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(2S)-3-hydroxy-1-oxo-1-(propylamino)propan-2-yl]hexanamide
SMILES[H]/N=C(\N)NCCC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@H](C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)NCCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(C)=O)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)NCCC)[C@@H](C)CC)C(C)C
InChIInChI=1S/C156H240N50O33/c1-12-62-173-127(216)120(80-207)200-135(224)105(187-146(235)122(82-209)202-143(232)119(77-98-79-172-84-182-98)199-134(223)109(41-28-67-178-154(165)166)186-139(228)113(73-94-46-54-100(213)55-47-94)195-132(221)107(37-24-61-158)191-150(239)126(88(9)14-3)206-137(226)111(43-30-69-180-156(169)170)189-148(237)124(86(6)7)204-145(234)117(71-92-33-19-16-20-34-92)197-141(230)115(75-96-50-58-102(215)59-51-96)193-130(219)104(184-90(11)211)39-26-65-176-152(161)162)35-21-22-63-174-128(217)121(81-208)201-142(231)118(76-97-78-171-83-181-97)198-133(222)108(40-27-66-177-153(163)164)185-138(227)112(72-93-44-52-99(212)53-45-93)194-131(220)106(36-23-60-157)190-149(238)125(87(8)13-2)205-136(225)110(42-29-68-179-155(167)168)188-147(236)123(85(4)5)203-144(233)116(70-91-31-17-15-18-32-91)196-140(229)114(74-95-48-56-101(214)57-49-95)192-129(218)103(183-89(10)210)38-25-64-175-151(159)160/h15-20,31-34,44-59,78-79,83-88,103-126,207-209,212-215H,12-14,21-30,35-43,60-77,80-82,157-158H2,1-11H3,(H,171,181)(H,172,182)(H,173,216)(H,174,217)(H,183,210)(H,184,211)(H,185,227)(H,186,228)(H,187,235)(H,188,236)(H,189,237)(H,190,238)(H,191,239)(H,192,218)(H,193,219)(H,194,220)(H,195,221)(H,196,229)(H,197,230)(H,198,222)(H,199,223)(H,200,224)(H,201,231)(H,202,232)(H,203,233)(H,204,234)(H,205,225)(H,206,226)(H4,159,160,175)(H4,161,162,176)(H4,163,164,177)(H4,165,166,178)(H4,167,168,179)(H4,169,170,180)/t87-,88-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118+,119+,120-,121-,122-,123+,124+,125-,126-/m0/s1
InChIKeyYEEYROVFZVEWHR-JQXPDIDJSA-N
XLogP-9.88
TPSA1379.01 Ų
H-Bond Donors55
H-Bond Acceptors43
Rotatable Bonds110
Heavy Atoms239
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003343.95
LogP ≤ 5-9.88
H-Bond Donors ≤ 555
H-Bond Acceptors ≤ 1043

Analyze (2S)-2,6-bis[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-5-aminopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(2S)-3-hydroxy-1-oxo-1-(propylamino)propan-2-yl]hexanamide 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)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-N-[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(5S)-5-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-6-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)propan-2-yl]amino]-6-oxohexyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-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-oxo-3-phenylpropan-2-yl]-7-carbamimidamidoheptanamide
CID 171410628
(2R,5S)-5-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-N-[(2R)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(5S)-5-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-6-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-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]-2-benzyl-8-carbamimidamido-4-oxooctanamide
CID 171410634
(4R)-4-amino-5-[[(2S)-1-[[(2S)-6-amino-1-[[(2R)-5-carbamimidamido-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 175943985
4-[2-[[2-[[2-[[2-[[2-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[6-amino-2-[[2-[[6-amino-2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]acetyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]propanoylamino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
CID 171699281
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]acetyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 175767356
(4S)-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
CID 102601998
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]hexanamide;acetic acid
CID 163285803
acetic acid;6-amino-N-[1-[[1-[[1-[[2-[[1-[[6-amino-1-[[1-[[6-amino-1-[[1-[[1-amino-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-2-(2-aminopropanoylamino)hexanamide
CID 171340743
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]propanoic acid
CID 175799071
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-6-carbamimidamidohexanoyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-carbamimidamidohexanoic acid
CID 175913544
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2S,3S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
CID 131636539
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(1H-imidazol-4-yl)propanoic acid
CID 175799093

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-bis[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-5-aminopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(2S)-3-hydroxy-1-oxo-1-(propylamino)propan-2-yl]hexanamide?
The IUPAC name of (2S)-2,6-bis[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-5-aminopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(2S)-3-hydroxy-1-oxo-1-(propylamino)propan-2-yl]hexanamide (CID 171410645) is (2S)-2,6-bis[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-5-aminopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(2S)-3-hydroxy-1-oxo-1-(propylamino)propan-2-yl]hexanamide.
What is the SMILES notation for (2S)-2,6-bis[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-5-aminopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(2S)-3-hydroxy-1-oxo-1-(propylamino)propan-2-yl]hexanamide?
The canonical SMILES for (2S)-2,6-bis[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-5-aminopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(2S)-3-hydroxy-1-oxo-1-(propylamino)propan-2-yl]hexanamide is [H]/N=C(\N)NCCC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@H](C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)NCCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(C)=O)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)NCCC)[C@@H](C)CC)C(C)C.
What is the InChIKey of (2S)-2,6-bis[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-5-aminopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(2S)-3-hydroxy-1-oxo-1-(propylamino)propan-2-yl]hexanamide?
The InChIKey is YEEYROVFZVEWHR-JQXPDIDJSA-N. The full InChI is InChI=1S/C156H240N50O33/c1-12-62-173-127(216)120(80-207)200-135(224)105(187-146(235)122(82-209)202-143(232)119(77-98-79-172-84-182-98)199-134(223)109(41-28-67-178-154(165)166)186-139(228)113(73-94-46-54-100(213)55-47-94)195-132(221)107(37-24-61-158)191-150(239)126(88(9)14-3)206-137(226)111(43-30-69-180-156(169)170)189-148(237)124(86(6)7)204-145(234)117(71-92-33-19-16-20-34-92)197-141(230)115(75-96-50-58-102(215)59-51-96)193-130(219)104(184-90(11)211)39-26-65-176-152(161)162)35-21-22-63-174-128(217)121(81-208)201-142(231)118(76-97-78-171-83-181-97)198-133(222)108(40-27-66-177-153(163)164)185-138(227)112(72-93-44-52-99(212)53-45-93)194-131(220)106(36-23-60-157)190-149(238)125(87(8)13-2)205-136(225)110(42-29-68-179-155(167)168)188-147(236)123(85(4)5)203-144(233)116(70-91-31-17-15-18-32-91)196-140(229)114(74-95-48-56-101(214)57-49-95)192-129(218)103(183-89(10)210)38-25-64-175-151(159)160/h15-20,31-34,44-59,78-79,83-88,103-126,207-209,212-215H,12-14,21-30,35-43,60-77,80-82,157-158H2,1-11H3,(H,171,181)(H,172,182)(H,173,216)(H,174,217)(H,183,210)(H,184,211)(H,185,227)(H,186,228)(H,187,235)(H,188,236)(H,189,237)(H,190,238)(H,191,239)(H,192,218)(H,193,219)(H,194,220)(H,195,221)(H,196,229)(H,197,230)(H,198,222)(H,199,223)(H,200,224)(H,201,231)(H,202,232)(H,203,233)(H,204,234)(H,205,225)(H,206,226)(H4,159,160,175)(H4,161,162,176)(H4,163,164,177)(H4,165,166,178)(H4,167,168,179)(H4,169,170,180)/t87-,88-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118+,119+,120-,121-,122-,123+,124+,125-,126-/m0/s1.
What are the key properties of (2S)-2,6-bis[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-5-aminopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(2S)-3-hydroxy-1-oxo-1-(propylamino)propan-2-yl]hexanamide?
(2S)-2,6-bis[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-5-aminopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(2S)-3-hydroxy-1-oxo-1-(propylamino)propan-2-yl]hexanamide has a molecular weight of 3343.95 g/mol, XLogP of -9.88, 110 rotatable bonds, 55 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-bis[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-5-aminopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(2S)-3-hydroxy-1-oxo-1-(propylamino)propan-2-yl]hexanamide is sourced from PubChem (CID 171410645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).