(1S,7S,10S,15S,18S,23S,30S,33R)-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-33-[3-(carbamoylamino)propyl]-30-(2-methylpropyl)-2,8,13,16,21,24,29,32,35-nonaoxo-3,9,12,17,22,25,28,31,34-nonazatricyclo[16.9.8.03,7]pentatriacontane-10-carboxamide

C74H92ClN17O15 — CID 73350176

About (1S,7S,10S,15S,18S,23S,30S,33R)-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-33-[3-(carbamoylamino)propyl]-30-(2-methylpropyl)-2,8,13,16,21,24,29,32,35-nonaoxo-3,9,12,17,22,25,28,31,34-nonazatricyclo[16.9.8.03,7]pentatriacontane-10-carboxamide

(1S,7S,10S,15S,18S,23S,30S,33R)-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-33-[3-(carbamoylamino)propyl]-30-(2-methylpropyl)-2,8,13,16,21,24,29,32,35-nonaoxo-3,9,12,17,22,25,28,31,34-nonazatricyclo[16.9.8.03,7]pentatriacontane-10-carboxamide (PubChem CID 73350176) has the molecular formula C74H92ClN17O15 and a molecular weight of 1495.11 g/mol. Its IUPAC name is (1S,7S,10S,15S,18S,23S,30S,33R)-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-33-[3-(carbamoylamino)propyl]-30-(2-methylpropyl)-2,8,13,16,21,24,29,32,35-nonaoxo-3,9,12,17,22,25,28,31,34-nonazatricyclo[16.9.8.03,7]pentatriacontane-10-carboxamide.

Molecular Properties

• Compound Name: (1S,7S,10S,15S,18S,23S,30S,33R)-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-33-[3-(carbamoylamino)propyl]-30-(2-methylpropyl)-2,8,13,16,21,24,29,32,35-nonaoxo-3,9,12,17,22,25,28,31,34-nonazatricyclo[16.9.8.03,7]pentatriacontane-10-carboxamide
• PubChem CID: 73350176
• Molecular Formula: C74H92ClN17O15
• Molecular Weight: 1495.11 g/mol
• Exact Mass: 1493.66
• IUPAC Name: (1S,7S,10S,15S,18S,23S,30S,33R)-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-33-[3-(carbamoylamino)propyl]-30-(2-methylpropyl)-2,8,13,16,21,24,29,32,35-nonaoxo-3,9,12,17,22,25,28,31,34-nonazatricyclo[16.9.8.03,7]pentatriacontane-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]2CCNC(=O)[C@H](Cc3ccccc3)NC(=O)CC[C@H](NC1=O)C(=O)N[C@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N2
• InChI: InChI=1S/C74H92ClN17O15/c1-41(2)32-53-67(100)86-52-27-30-79-64(97)54(34-43-12-5-4-6-13-43)83-61(94)26-25-51(66(99)84-50(65(98)87-53)17-10-29-80-74(77)107)85-71(104)58(38-62(95)81-40-59(63(76)96)91-72(105)60-18-11-31-92(60)73(52)106)90-70(103)57(37-46-14-9-28-78-39-46)89-69(102)56(35-44-20-23-49(75)24-21-44)88-68(101)55(82-42(3)93)36-45-19-22-47-15-7-8-16-48(47)33-45/h4-9,12-16,19-24,28,33,39,41,50-60H,10-11,17-18,25-27,29-32,34-38,40H2,1-3H3,(H2,76,96)(H,79,97)(H,81,95)(H,82,93)(H,83,94)(H,84,99)(H,85,104)(H,86,100)(H,87,98)(H,88,101)(H,89,102)(H,90,103)(H,91,105)(H3,77,80,107)/t50-,51+,52+,53+,54+,55-,56-,57-,58+,59+,60+/m1/s1
• InChIKey: ILDZFBZWKRDGET-XPXMVXLFSA-N
• XLogP: -1.18
• TPSA: 480.61 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1495.11
LogP ≤ 5	-1.18
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'}

Frequently Asked Questions

What is the IUPAC name of (1S,7S,10S,15S,18S,23S,30S,33R)-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-33-[3-(carbamoylamino)propyl]-30-(2-methylpropyl)-2,8,13,16,21,24,29,32,35-nonaoxo-3,9,12,17,22,25,28,31,34-nonazatricyclo[16.9.8.03,7]pentatriacontane-10-carboxamide?

The IUPAC name of (1S,7S,10S,15S,18S,23S,30S,33R)-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-33-[3-(carbamoylamino)propyl]-30-(2-methylpropyl)-2,8,13,16,21,24,29,32,35-nonaoxo-3,9,12,17,22,25,28,31,34-nonazatricyclo[16.9.8.03,7]pentatriacontane-10-carboxamide (CID 73350176) is (1S,7S,10S,15S,18S,23S,30S,33R)-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-33-[3-(carbamoylamino)propyl]-30-(2-methylpropyl)-2,8,13,16,21,24,29,32,35-nonaoxo-3,9,12,17,22,25,28,31,34-nonazatricyclo[16.9.8.03,7]pentatriacontane-10-carboxamide.

What is the SMILES notation for (1S,7S,10S,15S,18S,23S,30S,33R)-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-33-[3-(carbamoylamino)propyl]-30-(2-methylpropyl)-2,8,13,16,21,24,29,32,35-nonaoxo-3,9,12,17,22,25,28,31,34-nonazatricyclo[16.9.8.03,7]pentatriacontane-10-carboxamide?

The canonical SMILES for (1S,7S,10S,15S,18S,23S,30S,33R)-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-33-[3-(carbamoylamino)propyl]-30-(2-methylpropyl)-2,8,13,16,21,24,29,32,35-nonaoxo-3,9,12,17,22,25,28,31,34-nonazatricyclo[16.9.8.03,7]pentatriacontane-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]2CCNC(=O)[C@H](Cc3ccccc3)NC(=O)CC[C@H](NC1=O)C(=O)N[C@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N2.

What is the InChIKey of (1S,7S,10S,15S,18S,23S,30S,33R)-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-33-[3-(carbamoylamino)propyl]-30-(2-methylpropyl)-2,8,13,16,21,24,29,32,35-nonaoxo-3,9,12,17,22,25,28,31,34-nonazatricyclo[16.9.8.03,7]pentatriacontane-10-carboxamide?

The InChIKey is ILDZFBZWKRDGET-XPXMVXLFSA-N. The full InChI is InChI=1S/C74H92ClN17O15/c1-41(2)32-53-67(100)86-52-27-30-79-64(97)54(34-43-12-5-4-6-13-43)83-61(94)26-25-51(66(99)84-50(65(98)87-53)17-10-29-80-74(77)107)85-71(104)58(38-62(95)81-40-59(63(76)96)91-72(105)60-18-11-31-92(60)73(52)106)90-70(103)57(37-46-14-9-28-78-39-46)89-69(102)56(35-44-20-23-49(75)24-21-44)88-68(101)55(82-42(3)93)36-45-19-22-47-15-7-8-16-48(47)33-45/h4-9,12-16,19-24,28,33,39,41,50-60H,10-11,17-18,25-27,29-32,34-38,40H2,1-3H3,(H2,76,96)(H,79,97)(H,81,95)(H,82,93)(H,83,94)(H,84,99)(H,85,104)(H,86,100)(H,87,98)(H,88,101)(H,89,102)(H,90,103)(H,91,105)(H3,77,80,107)/t50-,51+,52+,53+,54+,55-,56-,57-,58+,59+,60+/m1/s1.

What are the key properties of (1S,7S,10S,15S,18S,23S,30S,33R)-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-33-[3-(carbamoylamino)propyl]-30-(2-methylpropyl)-2,8,13,16,21,24,29,32,35-nonaoxo-3,9,12,17,22,25,28,31,34-nonazatricyclo[16.9.8.03,7]pentatriacontane-10-carboxamide?

(1S,7S,10S,15S,18S,23S,30S,33R)-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-33-[3-(carbamoylamino)propyl]-30-(2-methylpropyl)-2,8,13,16,21,24,29,32,35-nonaoxo-3,9,12,17,22,25,28,31,34-nonazatricyclo[16.9.8.03,7]pentatriacontane-10-carboxamide has a molecular weight of 1495.11 g/mol, XLogP of -1.18, 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,30S,33R)-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-33-[3-(carbamoylamino)propyl]-30-(2-methylpropyl)-2,8,13,16,21,24,29,32,35-nonaoxo-3,9,12,17,22,25,28,31,34-nonazatricyclo[16.9.8.03,7]pentatriacontane-10-carboxamide is sourced from PubChem (CID 73350176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).