(9R,12S,15S,18S,21S,24S,27S,30S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-15,27-bis(3-carbamimidamidopropyl)-30-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[6-[[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexanoylamino]-4-methylpentanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-24-[(4-hydroxyphenyl)methyl]-21-(1H-indol-3-ylmethyl)-18-methyl-11,14,17,20,23,26,29-heptaoxo-12-propan-2-yl-7,32-dithia-4,10,13,16,19,22,25,28,35-nonazatricyclo[32.2.2.22,5]tetraconta-1(36),2,4,34,37,39-hexaene-9-carboxamide

C106H131N23O20S2 — CID 57400463

About (9R,12S,15S,18S,21S,24S,27S,30S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-15,27-bis(3-carbamimidamidopropyl)-30-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[6-[[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexanoylamino]-4-methylpentanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-24-[(4-hydroxyphenyl)methyl]-21-(1H-indol-3-ylmethyl)-18-methyl-11,14,17,20,23,26,29-heptaoxo-12-propan-2-yl-7,32-dithia-4,10,13,16,19,22,25,28,35-nonazatricyclo[32.2.2.22,5]tetraconta-1(36),2,4,34,37,39-hexaene-9-carboxamide

(9R,12S,15S,18S,21S,24S,27S,30S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-15,27-bis(3-carbamimidamidopropyl)-30-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[6-[[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexanoylamino]-4-methylpentanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-24-[(4-hydroxyphenyl)methyl]-21-(1H-indol-3-ylmethyl)-18-methyl-11,14,17,20,23,26,29-heptaoxo-12-propan-2-yl-7,32-dithia-4,10,13,16,19,22,25,28,35-nonazatricyclo[32.2.2.22,5]tetraconta-1(36),2,4,34,37,39-hexaene-9-carboxamide (PubChem CID 57400463) has the molecular formula C106H131N23O20S2 and a molecular weight of 2111.49 g/mol. Its IUPAC name is (9R,12S,15S,18S,21S,24S,27S,30S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-15,27-bis(3-carbamimidamidopropyl)-30-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[6-[[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexanoylamino]-4-methylpentanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-24-[(4-hydroxyphenyl)methyl]-21-(1H-indol-3-ylmethyl)-18-methyl-11,14,17,20,23,26,29-heptaoxo-12-propan-2-yl-7,32-dithia-4,10,13,16,19,22,25,28,35-nonazatricyclo[32.2.2.22,5]tetraconta-1(36),2,4,34,37,39-hexaene-9-carboxamide.

Molecular Properties

• Compound Name: (9R,12S,15S,18S,21S,24S,27S,30S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-15,27-bis(3-carbamimidamidopropyl)-30-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[6-[[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexanoylamino]-4-methylpentanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-24-[(4-hydroxyphenyl)methyl]-21-(1H-indol-3-ylmethyl)-18-methyl-11,14,17,20,23,26,29-heptaoxo-12-propan-2-yl-7,32-dithia-4,10,13,16,19,22,25,28,35-nonazatricyclo[32.2.2.22,5]tetraconta-1(36),2,4,34,37,39-hexaene-9-carboxamide
• PubChem CID: 57400463
• Molecular Formula: C106H131N23O20S2
• Molecular Weight: 2111.49 g/mol
• Exact Mass: 2109.94
• IUPAC Name: (9R,12S,15S,18S,21S,24S,27S,30S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-15,27-bis(3-carbamimidamidopropyl)-30-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[6-[[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexanoylamino]-4-methylpentanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-24-[(4-hydroxyphenyl)methyl]-21-(1H-indol-3-ylmethyl)-18-methyl-11,14,17,20,23,26,29-heptaoxo-12-propan-2-yl-7,32-dithia-4,10,13,16,19,22,25,28,35-nonazatricyclo[32.2.2.22,5]tetraconta-1(36),2,4,34,37,39-hexaene-9-carboxamide
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CCCCCNC(=O)c2ccccc2-c2c3ccc(=O)cc-3oc3cc(O)ccc23)[C@@H](C)O)CSCc2ccc(cn2)-c2ccc(nc2)CSC[C@@H](C(=O)N[C@@H](CO)C(N)=O)NC(=O)[C@H](C(C)C)NC1=O
• InChI: InChI=1S/C106H131N23O20S2/c1-57(2)43-79(119-88(135)27-11-8-16-40-112-94(138)73-23-13-12-22-72(73)89-74-38-36-69(133)47-86(74)149-87-48-70(134)37-39-75(87)89)100(144)129-91(60(6)131)104(148)124-81(44-61-19-9-7-10-20-61)99(143)126-84-55-150-53-66-32-30-63(49-115-66)64-31-33-67(116-50-64)54-151-56-85(102(146)125-83(52-130)92(107)136)127-103(147)90(58(3)4)128-96(140)78(26-18-42-114-106(110)111)120-93(137)59(5)118-97(141)82(46-65-51-117-76-24-15-14-21-71(65)76)123-98(142)80(45-62-28-34-68(132)35-29-62)122-95(139)77(121-101(84)145)25-17-41-113-105(108)109/h7,9-10,12-15,19-24,28-39,47-51,57-60,77-85,90-91,117,130-133H,8,11,16-18,25-27,40-46,52-56H2,1-6H3,(H2,107,136)(H,112,138)(H,118,141)(H,119,135)(H,120,137)(H,121,145)(H,122,139)(H,123,142)(H,124,148)(H,125,146)(H,126,143)(H,127,147)(H,128,140)(H,129,144)(H4,108,109,113)(H4,110,111,114)/t59-,60+,77-,78-,79-,80-,81-,82-,83-,84+,85-,90-,91-/m0/s1
• InChIKey: DZKYBFJMEOPNCL-GJULINDRSA-N
• XLogP: 3.04
• TPSA: 697.89 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 26
• Rotatable Bonds: 37
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2111.49
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	26

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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9R,12S,15S,18S,21S,24S,27S,30S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-15,27-bis(3-carbamimidamidopropyl)-30-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[6-[[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexanoylamino]-4-methylpentanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-24-[(4-hydroxyphenyl)methyl]-21-(1H-indol-3-ylmethyl)-18-methyl-11,14,17,20,23,26,29-heptaoxo-12-propan-2-yl-7,32-dithia-4,10,13,16,19,22,25,28,35-nonazatricyclo[32.2.2.22,5]tetraconta-1(36),2,4,34,37,39-hexaene-9-carboxamide?

The IUPAC name of (9R,12S,15S,18S,21S,24S,27S,30S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-15,27-bis(3-carbamimidamidopropyl)-30-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[6-[[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexanoylamino]-4-methylpentanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-24-[(4-hydroxyphenyl)methyl]-21-(1H-indol-3-ylmethyl)-18-methyl-11,14,17,20,23,26,29-heptaoxo-12-propan-2-yl-7,32-dithia-4,10,13,16,19,22,25,28,35-nonazatricyclo[32.2.2.22,5]tetraconta-1(36),2,4,34,37,39-hexaene-9-carboxamide (CID 57400463) is (9R,12S,15S,18S,21S,24S,27S,30S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-15,27-bis(3-carbamimidamidopropyl)-30-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[6-[[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexanoylamino]-4-methylpentanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-24-[(4-hydroxyphenyl)methyl]-21-(1H-indol-3-ylmethyl)-18-methyl-11,14,17,20,23,26,29-heptaoxo-12-propan-2-yl-7,32-dithia-4,10,13,16,19,22,25,28,35-nonazatricyclo[32.2.2.22,5]tetraconta-1(36),2,4,34,37,39-hexaene-9-carboxamide.

What is the SMILES notation for (9R,12S,15S,18S,21S,24S,27S,30S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-15,27-bis(3-carbamimidamidopropyl)-30-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[6-[[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexanoylamino]-4-methylpentanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-24-[(4-hydroxyphenyl)methyl]-21-(1H-indol-3-ylmethyl)-18-methyl-11,14,17,20,23,26,29-heptaoxo-12-propan-2-yl-7,32-dithia-4,10,13,16,19,22,25,28,35-nonazatricyclo[32.2.2.22,5]tetraconta-1(36),2,4,34,37,39-hexaene-9-carboxamide?

The canonical SMILES for (9R,12S,15S,18S,21S,24S,27S,30S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-15,27-bis(3-carbamimidamidopropyl)-30-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[6-[[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexanoylamino]-4-methylpentanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-24-[(4-hydroxyphenyl)methyl]-21-(1H-indol-3-ylmethyl)-18-methyl-11,14,17,20,23,26,29-heptaoxo-12-propan-2-yl-7,32-dithia-4,10,13,16,19,22,25,28,35-nonazatricyclo[32.2.2.22,5]tetraconta-1(36),2,4,34,37,39-hexaene-9-carboxamide is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CCCCCNC(=O)c2ccccc2-c2c3ccc(=O)cc-3oc3cc(O)ccc23)[C@@H](C)O)CSCc2ccc(cn2)-c2ccc(nc2)CSC[C@@H](C(=O)N[C@@H](CO)C(N)=O)NC(=O)[C@H](C(C)C)NC1=O.

What is the InChIKey of (9R,12S,15S,18S,21S,24S,27S,30S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-15,27-bis(3-carbamimidamidopropyl)-30-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[6-[[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexanoylamino]-4-methylpentanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-24-[(4-hydroxyphenyl)methyl]-21-(1H-indol-3-ylmethyl)-18-methyl-11,14,17,20,23,26,29-heptaoxo-12-propan-2-yl-7,32-dithia-4,10,13,16,19,22,25,28,35-nonazatricyclo[32.2.2.22,5]tetraconta-1(36),2,4,34,37,39-hexaene-9-carboxamide?

The InChIKey is DZKYBFJMEOPNCL-GJULINDRSA-N. The full InChI is InChI=1S/C106H131N23O20S2/c1-57(2)43-79(119-88(135)27-11-8-16-40-112-94(138)73-23-13-12-22-72(73)89-74-38-36-69(133)47-86(74)149-87-48-70(134)37-39-75(87)89)100(144)129-91(60(6)131)104(148)124-81(44-61-19-9-7-10-20-61)99(143)126-84-55-150-53-66-32-30-63(49-115-66)64-31-33-67(116-50-64)54-151-56-85(102(146)125-83(52-130)92(107)136)127-103(147)90(58(3)4)128-96(140)78(26-18-42-114-106(110)111)120-93(137)59(5)118-97(141)82(46-65-51-117-76-24-15-14-21-71(65)76)123-98(142)80(45-62-28-34-68(132)35-29-62)122-95(139)77(121-101(84)145)25-17-41-113-105(108)109/h7,9-10,12-15,19-24,28-39,47-51,57-60,77-85,90-91,117,130-133H,8,11,16-18,25-27,40-46,52-56H2,1-6H3,(H2,107,136)(H,112,138)(H,118,141)(H,119,135)(H,120,137)(H,121,145)(H,122,139)(H,123,142)(H,124,148)(H,125,146)(H,126,143)(H,127,147)(H,128,140)(H,129,144)(H4,108,109,113)(H4,110,111,114)/t59-,60+,77-,78-,79-,80-,81-,82-,83-,84+,85-,90-,91-/m0/s1.

What are the key properties of (9R,12S,15S,18S,21S,24S,27S,30S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-15,27-bis(3-carbamimidamidopropyl)-30-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[6-[[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexanoylamino]-4-methylpentanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-24-[(4-hydroxyphenyl)methyl]-21-(1H-indol-3-ylmethyl)-18-methyl-11,14,17,20,23,26,29-heptaoxo-12-propan-2-yl-7,32-dithia-4,10,13,16,19,22,25,28,35-nonazatricyclo[32.2.2.22,5]tetraconta-1(36),2,4,34,37,39-hexaene-9-carboxamide?

(9R,12S,15S,18S,21S,24S,27S,30S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-15,27-bis(3-carbamimidamidopropyl)-30-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[6-[[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexanoylamino]-4-methylpentanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-24-[(4-hydroxyphenyl)methyl]-21-(1H-indol-3-ylmethyl)-18-methyl-11,14,17,20,23,26,29-heptaoxo-12-propan-2-yl-7,32-dithia-4,10,13,16,19,22,25,28,35-nonazatricyclo[32.2.2.22,5]tetraconta-1(36),2,4,34,37,39-hexaene-9-carboxamide has a molecular weight of 2111.49 g/mol, XLogP of 3.04, 37 rotatable bonds, 25 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (9R,12S,15S,18S,21S,24S,27S,30S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-15,27-bis(3-carbamimidamidopropyl)-30-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[6-[[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexanoylamino]-4-methylpentanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-24-[(4-hydroxyphenyl)methyl]-21-(1H-indol-3-ylmethyl)-18-methyl-11,14,17,20,23,26,29-heptaoxo-12-propan-2-yl-7,32-dithia-4,10,13,16,19,22,25,28,35-nonazatricyclo[32.2.2.22,5]tetraconta-1(36),2,4,34,37,39-hexaene-9-carboxamide is sourced from PubChem (CID 57400463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).