(3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-[[2-[2-[3-[2-[2-[3-[[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[2-[3-[2-[2-[3-[[(3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-6-(3-carbamimidamidopropyl)-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carbonyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]-6-(3-carbamimidamidopropyl)-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide

C155H219N39O35 — CID 118720362

IUPAC(3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-[[2-[2-[3-[2-[2-[3-[[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[2-[3-[2-[2-[3-[[(3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-6-(3-carbamimidamidopropyl)-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carbonyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]-6-(3-carbamimidamidopropyl)-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide
SMILES[H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@H](CCCC)NC(=O)COCC(=O)NCCCOCCOCCOCCCNC(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H]2CCCN2C(=O)COCC(=O)NCCCOCCOCCOCCCNC(=O)[C@@H]2CCCCNC(=O)C[C@H](NC(=O)[C@H](CCCC)NC(C)=O)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N2)CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIInChI=1S/C155H219N39O35/c1-4-6-35-113(178-96(3)195)139(207)190-123-81-128(196)164-51-19-17-40-112(181-146(214)120(78-104-84-172-110-38-15-13-34-108(104)110)187-142(210)116(42-21-53-170-155(159)160)183-144(212)118(76-98-47-49-100-30-9-11-32-102(100)74-98)184-147(215)121(188-149(123)217)79-105-85-161-94-176-105)138(206)168-57-28-64-225-68-72-227-71-67-224-63-27-56-167-132(200)91-229-93-136(204)194-60-24-45-127(194)153(221)175-89-135(203)193-59-23-44-126(193)152(220)174-88-134(202)192-58-22-43-125(192)151(219)173-87-130(198)165-54-25-61-222-65-69-226-70-66-223-62-26-55-166-131(199)90-228-92-133(201)179-114(36-7-5-2)140(208)191-124-82-129(197)163-50-18-16-39-111(137(156)205)180-145(213)119(77-103-83-171-109-37-14-12-33-107(103)109)186-141(209)115(41-20-52-169-154(157)158)182-143(211)117(75-97-46-48-99-29-8-10-31-101(99)73-97)185-148(216)122(189-150(124)218)80-106-86-162-95-177-106/h8-15,29-34,37-38,46-49,73-74,83-86,94-95,111-127,171-172H,4-7,16-28,35-36,39-45,50-72,75-82,87-93H2,1-3H3,(H2,156,205)(H,161,176)(H,162,177)(H,163,197)(H,164,196)(H,165,198)(H,166,199)(H,167,200)(H,168,206)(H,173,219)(H,174,220)(H,175,221)(H,178,195)(H,179,201)(H,180,213)(H,181,214)(H,182,211)(H,183,212)(H,184,215)(H,185,216)(H,186,209)(H,187,210)(H,188,217)(H,189,218)(H,190,207)(H,191,208)(H4,157,158,169)(H4,159,160,170)/t111-,112-,113-,114-,115-,116-,117+,118+,119-,120-,121-,122-,123-,124-,125-,126-,127-/m0/s1
InChIKeyPKCBDTQGAJZELQ-BZLPOKPRSA-N
MW3188.69 g/mol
LogP-3.78
Rot. Bonds79

About (3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-[[2-[2-[3-[2-[2-[3-[[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[2-[3-[2-[2-[3-[[(3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-6-(3-carbamimidamidopropyl)-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carbonyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]-6-(3-carbamimidamidopropyl)-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide

(3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-[[2-[2-[3-[2-[2-[3-[[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[2-[3-[2-[2-[3-[[(3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-6-(3-carbamimidamidopropyl)-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carbonyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]-6-(3-carbamimidamidopropyl)-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide (PubChem CID 118720362) has the molecular formula C155H219N39O35 and a molecular weight of 3188.69 g/mol. Its IUPAC name is (3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-[[2-[2-[3-[2-[2-[3-[[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[2-[3-[2-[2-[3-[[(3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-6-(3-carbamimidamidopropyl)-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carbonyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]-6-(3-carbamimidamidopropyl)-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide.

Molecular Properties

Compound Name(3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-[[2-[2-[3-[2-[2-[3-[[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[2-[3-[2-[2-[3-[[(3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-6-(3-carbamimidamidopropyl)-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carbonyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]-6-(3-carbamimidamidopropyl)-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide
PubChem CID118720362
Molecular FormulaC155H219N39O35
Molecular Weight3188.69 g/mol
Exact Mass3186.66
IUPAC Name(3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-[[2-[2-[3-[2-[2-[3-[[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[2-[3-[2-[2-[3-[[(3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-6-(3-carbamimidamidopropyl)-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carbonyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]-6-(3-carbamimidamidopropyl)-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide
SMILES[H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@H](CCCC)NC(=O)COCC(=O)NCCCOCCOCCOCCCNC(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H]2CCCN2C(=O)COCC(=O)NCCCOCCOCCOCCCNC(=O)[C@@H]2CCCCNC(=O)C[C@H](NC(=O)[C@H](CCCC)NC(C)=O)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N2)CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIInChI=1S/C155H219N39O35/c1-4-6-35-113(178-96(3)195)139(207)190-123-81-128(196)164-51-19-17-40-112(181-146(214)120(78-104-84-172-110-38-15-13-34-108(104)110)187-142(210)116(42-21-53-170-155(159)160)183-144(212)118(76-98-47-49-100-30-9-11-32-102(100)74-98)184-147(215)121(188-149(123)217)79-105-85-161-94-176-105)138(206)168-57-28-64-225-68-72-227-71-67-224-63-27-56-167-132(200)91-229-93-136(204)194-60-24-45-127(194)153(221)175-89-135(203)193-59-23-44-126(193)152(220)174-88-134(202)192-58-22-43-125(192)151(219)173-87-130(198)165-54-25-61-222-65-69-226-70-66-223-62-26-55-166-131(199)90-228-92-133(201)179-114(36-7-5-2)140(208)191-124-82-129(197)163-50-18-16-39-111(137(156)205)180-145(213)119(77-103-83-171-109-37-14-12-33-107(103)109)186-141(209)115(41-20-52-169-154(157)158)182-143(211)117(75-97-46-48-99-29-8-10-31-101(99)73-97)185-148(216)122(189-150(124)218)80-106-86-162-95-177-106/h8-15,29-34,37-38,46-49,73-74,83-86,94-95,111-127,171-172H,4-7,16-28,35-36,39-45,50-72,75-82,87-93H2,1-3H3,(H2,156,205)(H,161,176)(H,162,177)(H,163,197)(H,164,196)(H,165,198)(H,166,199)(H,167,200)(H,168,206)(H,173,219)(H,174,220)(H,175,221)(H,178,195)(H,179,201)(H,180,213)(H,181,214)(H,182,211)(H,183,212)(H,184,215)(H,185,216)(H,186,209)(H,187,210)(H,188,217)(H,189,218)(H,190,207)(H,191,208)(H4,157,158,169)(H4,159,160,170)/t111-,112-,113-,114-,115-,116-,117+,118+,119-,120-,121-,122-,123-,124-,125-,126-,127-/m0/s1
InChIKeyPKCBDTQGAJZELQ-BZLPOKPRSA-N
XLogP-3.78
TPSA1059.90 Ų
H-Bond Donors34
H-Bond Acceptors39
Rotatable Bonds79
Heavy Atoms229
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003188.69
LogP ≤ 5-3.78
H-Bond Donors ≤ 534
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-[[2-[2-[3-[2-[2-[3-[[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[2-[3-[2-[2-[3-[[(3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-6-(3-carbamimidamidopropyl)-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carbonyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]-6-(3-carbamimidamidopropyl)-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-[[2-[2-[3-[2-[2-[3-[[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[2-[3-[2-[2-[3-[[(3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-6-(3-carbamimidamidopropyl)-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carbonyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]-6-(3-carbamimidamidopropyl)-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide?
The IUPAC name of (3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-[[2-[2-[3-[2-[2-[3-[[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[2-[3-[2-[2-[3-[[(3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-6-(3-carbamimidamidopropyl)-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carbonyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]-6-(3-carbamimidamidopropyl)-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide (CID 118720362) is (3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-[[2-[2-[3-[2-[2-[3-[[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[2-[3-[2-[2-[3-[[(3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-6-(3-carbamimidamidopropyl)-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carbonyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]-6-(3-carbamimidamidopropyl)-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide.
What is the SMILES notation for (3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-[[2-[2-[3-[2-[2-[3-[[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[2-[3-[2-[2-[3-[[(3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-6-(3-carbamimidamidopropyl)-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carbonyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]-6-(3-carbamimidamidopropyl)-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide?
The canonical SMILES for (3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-[[2-[2-[3-[2-[2-[3-[[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[2-[3-[2-[2-[3-[[(3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-6-(3-carbamimidamidopropyl)-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carbonyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]-6-(3-carbamimidamidopropyl)-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@H](CCCC)NC(=O)COCC(=O)NCCCOCCOCCOCCCNC(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H]2CCCN2C(=O)COCC(=O)NCCCOCCOCCOCCCNC(=O)[C@@H]2CCCCNC(=O)C[C@H](NC(=O)[C@H](CCCC)NC(C)=O)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N2)CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O.
What is the InChIKey of (3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-[[2-[2-[3-[2-[2-[3-[[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[2-[3-[2-[2-[3-[[(3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-6-(3-carbamimidamidopropyl)-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carbonyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]-6-(3-carbamimidamidopropyl)-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide?
The InChIKey is PKCBDTQGAJZELQ-BZLPOKPRSA-N. The full InChI is InChI=1S/C155H219N39O35/c1-4-6-35-113(178-96(3)195)139(207)190-123-81-128(196)164-51-19-17-40-112(181-146(214)120(78-104-84-172-110-38-15-13-34-108(104)110)187-142(210)116(42-21-53-170-155(159)160)183-144(212)118(76-98-47-49-100-30-9-11-32-102(100)74-98)184-147(215)121(188-149(123)217)79-105-85-161-94-176-105)138(206)168-57-28-64-225-68-72-227-71-67-224-63-27-56-167-132(200)91-229-93-136(204)194-60-24-45-127(194)153(221)175-89-135(203)193-59-23-44-126(193)152(220)174-88-134(202)192-58-22-43-125(192)151(219)173-87-130(198)165-54-25-61-222-65-69-226-70-66-223-62-26-55-166-131(199)90-228-92-133(201)179-114(36-7-5-2)140(208)191-124-82-129(197)163-50-18-16-39-111(137(156)205)180-145(213)119(77-103-83-171-109-37-14-12-33-107(103)109)186-141(209)115(41-20-52-169-154(157)158)182-143(211)117(75-97-46-48-99-29-8-10-31-101(99)73-97)185-148(216)122(189-150(124)218)80-106-86-162-95-177-106/h8-15,29-34,37-38,46-49,73-74,83-86,94-95,111-127,171-172H,4-7,16-28,35-36,39-45,50-72,75-82,87-93H2,1-3H3,(H2,156,205)(H,161,176)(H,162,177)(H,163,197)(H,164,196)(H,165,198)(H,166,199)(H,167,200)(H,168,206)(H,173,219)(H,174,220)(H,175,221)(H,178,195)(H,179,201)(H,180,213)(H,181,214)(H,182,211)(H,183,212)(H,184,215)(H,185,216)(H,186,209)(H,187,210)(H,188,217)(H,189,218)(H,190,207)(H,191,208)(H4,157,158,169)(H4,159,160,170)/t111-,112-,113-,114-,115-,116-,117+,118+,119-,120-,121-,122-,123-,124-,125-,126-,127-/m0/s1.
What are the key properties of (3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-[[2-[2-[3-[2-[2-[3-[[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[2-[3-[2-[2-[3-[[(3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-6-(3-carbamimidamidopropyl)-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carbonyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]-6-(3-carbamimidamidopropyl)-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide?
(3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-[[2-[2-[3-[2-[2-[3-[[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[2-[3-[2-[2-[3-[[(3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-6-(3-carbamimidamidopropyl)-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carbonyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]-6-(3-carbamimidamidopropyl)-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide has a molecular weight of 3188.69 g/mol, XLogP of -3.78, 79 rotatable bonds, 34 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-[[2-[2-[3-[2-[2-[3-[[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[2-[3-[2-[2-[3-[[(3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-6-(3-carbamimidamidopropyl)-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carbonyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]-6-(3-carbamimidamidopropyl)-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide is sourced from PubChem (CID 118720362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).