N-[(5S,7S,10S,17R,20R)-10-benzyl-20-methyl-17-(2-methylpropyl)-2,8,15,18-tetraoxo-12,22-dioxa-3,9,16,19,24,25-hexazatetracyclo[19.2.1.111,14.03,7]pentacosa-1(23),11(25),13,21(24)-tetraen-5-yl]-3H-benzimidazole-5-carboxamide

C₃₇H₃₉N₉O₇ — CID 154565537

About N-[(5S,7S,10S,17R,20R)-10-benzyl-20-methyl-17-(2-methylpropyl)-2,8,15,18-tetraoxo-12,22-dioxa-3,9,16,19,24,25-hexazatetracyclo[19.2.1.111,14.03,7]pentacosa-1(23),11(25),13,21(24)-tetraen-5-yl]-3H-benzimidazole-5-carboxamide

N-[(5S,7S,10S,17R,20R)-10-benzyl-20-methyl-17-(2-methylpropyl)-2,8,15,18-tetraoxo-12,22-dioxa-3,9,16,19,24,25-hexazatetracyclo[19.2.1.111,14.03,7]pentacosa-1(23),11(25),13,21(24)-tetraen-5-yl]-3H-benzimidazole-5-carboxamide (PubChem CID 154565537) has the molecular formula C₃₇H₃₉N₉O₇ and a molecular weight of 721.78 g/mol. Its IUPAC name is N-[(5S,7S,10S,17R,20R)-10-benzyl-20-methyl-17-(2-methylpropyl)-2,8,15,18-tetraoxo-12,22-dioxa-3,9,16,19,24,25-hexazatetracyclo[19.2.1.111,14.03,7]pentacosa-1(23),11(25),13,21(24)-tetraen-5-yl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(5S,7S,10S,17R,20R)-10-benzyl-20-methyl-17-(2-methylpropyl)-2,8,15,18-tetraoxo-12,22-dioxa-3,9,16,19,24,25-hexazatetracyclo[19.2.1.111,14.03,7]pentacosa-1(23),11(25),13,21(24)-tetraen-5-yl]-3H-benzimidazole-5-carboxamide
• PubChem CID: 154565537
• Molecular Formula: C₃₇H₃₉N₉O₇
• Molecular Weight: 721.78 g/mol
• Exact Mass: 721.30
• IUPAC Name: N-[(5S,7S,10S,17R,20R)-10-benzyl-20-methyl-17-(2-methylpropyl)-2,8,15,18-tetraoxo-12,22-dioxa-3,9,16,19,24,25-hexazatetracyclo[19.2.1.111,14.03,7]pentacosa-1(23),11(25),13,21(24)-tetraen-5-yl]-3H-benzimidazole-5-carboxamide
• SMILES: CC(C)C[C@H]1NC(=O)c2coc(n2)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@H](NC(=O)c3ccc4nc[nH]c4c3)CN2C(=O)c2coc(n2)[C@@H](C)NC1=O
• InChI: InChI=1S/C37H39N9O7/c1-19(2)11-26-32(48)40-20(3)35-45-29(17-52-35)37(51)46-15-23(41-31(47)22-9-10-24-25(13-22)39-18-38-24)14-30(46)34(50)43-27(12-21-7-5-4-6-8-21)36-44-28(16-53-36)33(49)42-26/h4-10,13,16-20,23,26-27,30H,11-12,14-15H2,1-3H3,(H,38,39)(H,40,48)(H,41,47)(H,42,49)(H,43,50)/t20-,23+,26-,27+,30+/m1/s1
• InChIKey: HZNGNKAYQXUXGH-ORJBLZHMSA-N
• XLogP: 2.99
• TPSA: 217.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	721.78
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(5S,7S,10S,17R,20R)-10-benzyl-20-methyl-17-(2-methylpropyl)-2,8,15,18-tetraoxo-12,22-dioxa-3,9,16,19,24,25-hexazatetracyclo[19.2.1.111,14.03,7]pentacosa-1(23),11(25),13,21(24)-tetraen-5-yl]-3H-benzimidazole-5-carboxamide?

The IUPAC name of N-[(5S,7S,10S,17R,20R)-10-benzyl-20-methyl-17-(2-methylpropyl)-2,8,15,18-tetraoxo-12,22-dioxa-3,9,16,19,24,25-hexazatetracyclo[19.2.1.111,14.03,7]pentacosa-1(23),11(25),13,21(24)-tetraen-5-yl]-3H-benzimidazole-5-carboxamide (CID 154565537) is N-[(5S,7S,10S,17R,20R)-10-benzyl-20-methyl-17-(2-methylpropyl)-2,8,15,18-tetraoxo-12,22-dioxa-3,9,16,19,24,25-hexazatetracyclo[19.2.1.111,14.03,7]pentacosa-1(23),11(25),13,21(24)-tetraen-5-yl]-3H-benzimidazole-5-carboxamide.

What is the SMILES notation for N-[(5S,7S,10S,17R,20R)-10-benzyl-20-methyl-17-(2-methylpropyl)-2,8,15,18-tetraoxo-12,22-dioxa-3,9,16,19,24,25-hexazatetracyclo[19.2.1.111,14.03,7]pentacosa-1(23),11(25),13,21(24)-tetraen-5-yl]-3H-benzimidazole-5-carboxamide?

The canonical SMILES for N-[(5S,7S,10S,17R,20R)-10-benzyl-20-methyl-17-(2-methylpropyl)-2,8,15,18-tetraoxo-12,22-dioxa-3,9,16,19,24,25-hexazatetracyclo[19.2.1.111,14.03,7]pentacosa-1(23),11(25),13,21(24)-tetraen-5-yl]-3H-benzimidazole-5-carboxamide is CC(C)C[C@H]1NC(=O)c2coc(n2)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@H](NC(=O)c3ccc4nc[nH]c4c3)CN2C(=O)c2coc(n2)[C@@H](C)NC1=O.

What is the InChIKey of N-[(5S,7S,10S,17R,20R)-10-benzyl-20-methyl-17-(2-methylpropyl)-2,8,15,18-tetraoxo-12,22-dioxa-3,9,16,19,24,25-hexazatetracyclo[19.2.1.111,14.03,7]pentacosa-1(23),11(25),13,21(24)-tetraen-5-yl]-3H-benzimidazole-5-carboxamide?

The InChIKey is HZNGNKAYQXUXGH-ORJBLZHMSA-N. The full InChI is InChI=1S/C37H39N9O7/c1-19(2)11-26-32(48)40-20(3)35-45-29(17-52-35)37(51)46-15-23(41-31(47)22-9-10-24-25(13-22)39-18-38-24)14-30(46)34(50)43-27(12-21-7-5-4-6-8-21)36-44-28(16-53-36)33(49)42-26/h4-10,13,16-20,23,26-27,30H,11-12,14-15H2,1-3H3,(H,38,39)(H,40,48)(H,41,47)(H,42,49)(H,43,50)/t20-,23+,26-,27+,30+/m1/s1.

What are the key properties of N-[(5S,7S,10S,17R,20R)-10-benzyl-20-methyl-17-(2-methylpropyl)-2,8,15,18-tetraoxo-12,22-dioxa-3,9,16,19,24,25-hexazatetracyclo[19.2.1.111,14.03,7]pentacosa-1(23),11(25),13,21(24)-tetraen-5-yl]-3H-benzimidazole-5-carboxamide?

N-[(5S,7S,10S,17R,20R)-10-benzyl-20-methyl-17-(2-methylpropyl)-2,8,15,18-tetraoxo-12,22-dioxa-3,9,16,19,24,25-hexazatetracyclo[19.2.1.111,14.03,7]pentacosa-1(23),11(25),13,21(24)-tetraen-5-yl]-3H-benzimidazole-5-carboxamide has a molecular weight of 721.78 g/mol, XLogP of 2.99, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5S,7S,10S,17R,20R)-10-benzyl-20-methyl-17-(2-methylpropyl)-2,8,15,18-tetraoxo-12,22-dioxa-3,9,16,19,24,25-hexazatetracyclo[19.2.1.111,14.03,7]pentacosa-1(23),11(25),13,21(24)-tetraen-5-yl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 154565537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154565537 — identifiers, structure, computed properties (public domain)

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