(1S,7S,10S,15S,18S,23S,31S,34R)-15-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-23-benzyl-34-[3-(diaminomethylideneamino)propyl]-31-(2-methylpropyl)-2,8,13,16,21,24,30,33,36-nonaoxo-3,9,12,17,22,25,29,32,35-nonazatricyclo[16.10.8.03,7]hexatriacontane-10-carboxamide

C75H95ClN18O14 — CID 73348590

About (1S,7S,10S,15S,18S,23S,31S,34R)-15-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-23-benzyl-34-[3-(diaminomethylideneamino)propyl]-31-(2-methylpropyl)-2,8,13,16,21,24,30,33,36-nonaoxo-3,9,12,17,22,25,29,32,35-nonazatricyclo[16.10.8.03,7]hexatriacontane-10-carboxamide

(1S,7S,10S,15S,18S,23S,31S,34R)-15-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-23-benzyl-34-[3-(diaminomethylideneamino)propyl]-31-(2-methylpropyl)-2,8,13,16,21,24,30,33,36-nonaoxo-3,9,12,17,22,25,29,32,35-nonazatricyclo[16.10.8.03,7]hexatriacontane-10-carboxamide (PubChem CID 73348590) has the molecular formula C75H95ClN18O14 and a molecular weight of 1508.15 g/mol. Its IUPAC name is (1S,7S,10S,15S,18S,23S,31S,34R)-15-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-23-benzyl-34-[3-(diaminomethylideneamino)propyl]-31-(2-methylpropyl)-2,8,13,16,21,24,30,33,36-nonaoxo-3,9,12,17,22,25,29,32,35-nonazatricyclo[16.10.8.03,7]hexatriacontane-10-carboxamide.

Molecular Properties

• Compound Name: (1S,7S,10S,15S,18S,23S,31S,34R)-15-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-23-benzyl-34-[3-(diaminomethylideneamino)propyl]-31-(2-methylpropyl)-2,8,13,16,21,24,30,33,36-nonaoxo-3,9,12,17,22,25,29,32,35-nonazatricyclo[16.10.8.03,7]hexatriacontane-10-carboxamide
• PubChem CID: 73348590
• Molecular Formula: C75H95ClN18O14
• Molecular Weight: 1508.15 g/mol
• Exact Mass: 1506.70
• IUPAC Name: (1S,7S,10S,15S,18S,23S,31S,34R)-15-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-23-benzyl-34-[3-(diaminomethylideneamino)propyl]-31-(2-methylpropyl)-2,8,13,16,21,24,30,33,36-nonaoxo-3,9,12,17,22,25,29,32,35-nonazatricyclo[16.10.8.03,7]hexatriacontane-10-carboxamide
• SMILES: CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@H]1CC(=O)NC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCNC(=O)[C@H](Cc3ccccc3)NC(=O)CC[C@H](NC1=O)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N2
• InChI: InChI=1S/C75H95ClN18O14/c1-42(2)33-54-68(102)88-53-19-11-30-81-65(99)55(35-44-13-5-4-6-14-44)85-62(96)28-27-52(67(101)86-51(66(100)89-54)18-10-31-82-75(78)79)87-72(106)59(39-63(97)83-41-60(64(77)98)93-73(107)61-20-12-32-94(61)74(53)108)92-71(105)58(38-47-15-9-29-80-40-47)91-70(104)57(36-45-22-25-50(76)26-23-45)90-69(103)56(84-43(3)95)37-46-21-24-48-16-7-8-17-49(48)34-46/h4-9,13-17,21-26,29,34,40,42,51-61H,10-12,18-20,27-28,30-33,35-39,41H2,1-3H3,(H2,77,98)(H,81,99)(H,83,97)(H,84,95)(H,85,96)(H,86,101)(H,87,106)(H,88,102)(H,89,100)(H,90,103)(H,91,104)(H,92,105)(H,93,107)(H4,78,79,82)/t51-,52+,53+,54+,55+,56-,57-,58-,59+,60+,61+/m1/s1
• InChIKey: WYYXMCNIMGIHSV-SMVALHCVSA-N
• XLogP: -1.19
• TPSA: 489.89 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1508.15
LogP ≤ 5	-1.19
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,7S,10S,15S,18S,23S,31S,34R)-15-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-23-benzyl-34-[3-(diaminomethylideneamino)propyl]-31-(2-methylpropyl)-2,8,13,16,21,24,30,33,36-nonaoxo-3,9,12,17,22,25,29,32,35-nonazatricyclo[16.10.8.03,7]hexatriacontane-10-carboxamide?

The IUPAC name of (1S,7S,10S,15S,18S,23S,31S,34R)-15-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-23-benzyl-34-[3-(diaminomethylideneamino)propyl]-31-(2-methylpropyl)-2,8,13,16,21,24,30,33,36-nonaoxo-3,9,12,17,22,25,29,32,35-nonazatricyclo[16.10.8.03,7]hexatriacontane-10-carboxamide (CID 73348590) is (1S,7S,10S,15S,18S,23S,31S,34R)-15-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-23-benzyl-34-[3-(diaminomethylideneamino)propyl]-31-(2-methylpropyl)-2,8,13,16,21,24,30,33,36-nonaoxo-3,9,12,17,22,25,29,32,35-nonazatricyclo[16.10.8.03,7]hexatriacontane-10-carboxamide.

What is the SMILES notation for (1S,7S,10S,15S,18S,23S,31S,34R)-15-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-23-benzyl-34-[3-(diaminomethylideneamino)propyl]-31-(2-methylpropyl)-2,8,13,16,21,24,30,33,36-nonaoxo-3,9,12,17,22,25,29,32,35-nonazatricyclo[16.10.8.03,7]hexatriacontane-10-carboxamide?

The canonical SMILES for (1S,7S,10S,15S,18S,23S,31S,34R)-15-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-23-benzyl-34-[3-(diaminomethylideneamino)propyl]-31-(2-methylpropyl)-2,8,13,16,21,24,30,33,36-nonaoxo-3,9,12,17,22,25,29,32,35-nonazatricyclo[16.10.8.03,7]hexatriacontane-10-carboxamide is CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@H]1CC(=O)NC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCNC(=O)[C@H](Cc3ccccc3)NC(=O)CC[C@H](NC1=O)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N2.

What is the InChIKey of (1S,7S,10S,15S,18S,23S,31S,34R)-15-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-23-benzyl-34-[3-(diaminomethylideneamino)propyl]-31-(2-methylpropyl)-2,8,13,16,21,24,30,33,36-nonaoxo-3,9,12,17,22,25,29,32,35-nonazatricyclo[16.10.8.03,7]hexatriacontane-10-carboxamide?

The InChIKey is WYYXMCNIMGIHSV-SMVALHCVSA-N. The full InChI is InChI=1S/C75H95ClN18O14/c1-42(2)33-54-68(102)88-53-19-11-30-81-65(99)55(35-44-13-5-4-6-14-44)85-62(96)28-27-52(67(101)86-51(66(100)89-54)18-10-31-82-75(78)79)87-72(106)59(39-63(97)83-41-60(64(77)98)93-73(107)61-20-12-32-94(61)74(53)108)92-71(105)58(38-47-15-9-29-80-40-47)91-70(104)57(36-45-22-25-50(76)26-23-45)90-69(103)56(84-43(3)95)37-46-21-24-48-16-7-8-17-49(48)34-46/h4-9,13-17,21-26,29,34,40,42,51-61H,10-12,18-20,27-28,30-33,35-39,41H2,1-3H3,(H2,77,98)(H,81,99)(H,83,97)(H,84,95)(H,85,96)(H,86,101)(H,87,106)(H,88,102)(H,89,100)(H,90,103)(H,91,104)(H,92,105)(H,93,107)(H4,78,79,82)/t51-,52+,53+,54+,55+,56-,57-,58-,59+,60+,61+/m1/s1.

What are the key properties of (1S,7S,10S,15S,18S,23S,31S,34R)-15-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-23-benzyl-34-[3-(diaminomethylideneamino)propyl]-31-(2-methylpropyl)-2,8,13,16,21,24,30,33,36-nonaoxo-3,9,12,17,22,25,29,32,35-nonazatricyclo[16.10.8.03,7]hexatriacontane-10-carboxamide?

(1S,7S,10S,15S,18S,23S,31S,34R)-15-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-23-benzyl-34-[3-(diaminomethylideneamino)propyl]-31-(2-methylpropyl)-2,8,13,16,21,24,30,33,36-nonaoxo-3,9,12,17,22,25,29,32,35-nonazatricyclo[16.10.8.03,7]hexatriacontane-10-carboxamide has a molecular weight of 1508.15 g/mol, XLogP of -1.19, 22 rotatable bonds, 15 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,7S,10S,15S,18S,23S,31S,34R)-15-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-23-benzyl-34-[3-(diaminomethylideneamino)propyl]-31-(2-methylpropyl)-2,8,13,16,21,24,30,33,36-nonaoxo-3,9,12,17,22,25,29,32,35-nonazatricyclo[16.10.8.03,7]hexatriacontane-10-carboxamide is sourced from PubChem (CID 73348590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).