1-[2-[[(9S,12S,15R)-12-benzyl-24-methoxy-4,10,13,16-tetraoxo-15-propan-2-yl-2-oxa-5,11,14,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-9-yl]amino]-2-oxoethyl]piperidine-4-carboxamide

C39H55N7O8 — CID 135108197

About 1-[2-[[(9S,12S,15R)-12-benzyl-24-methoxy-4,10,13,16-tetraoxo-15-propan-2-yl-2-oxa-5,11,14,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-9-yl]amino]-2-oxoethyl]piperidine-4-carboxamide

1-[2-[[(9S,12S,15R)-12-benzyl-24-methoxy-4,10,13,16-tetraoxo-15-propan-2-yl-2-oxa-5,11,14,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-9-yl]amino]-2-oxoethyl]piperidine-4-carboxamide (PubChem CID 135108197) has the molecular formula C39H55N7O8 and a molecular weight of 749.91 g/mol. Its IUPAC name is 1-[2-[[(9S,12S,15R)-12-benzyl-24-methoxy-4,10,13,16-tetraoxo-15-propan-2-yl-2-oxa-5,11,14,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-9-yl]amino]-2-oxoethyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[[(9S,12S,15R)-12-benzyl-24-methoxy-4,10,13,16-tetraoxo-15-propan-2-yl-2-oxa-5,11,14,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-9-yl]amino]-2-oxoethyl]piperidine-4-carboxamide
• PubChem CID: 135108197
• Molecular Formula: C39H55N7O8
• Molecular Weight: 749.91 g/mol
• Exact Mass: 749.41
• IUPAC Name: 1-[2-[[(9S,12S,15R)-12-benzyl-24-methoxy-4,10,13,16-tetraoxo-15-propan-2-yl-2-oxa-5,11,14,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-9-yl]amino]-2-oxoethyl]piperidine-4-carboxamide
• SMILES: COc1ccc2cc1OCC(=O)NCCC[C@H](NC(=O)CN1CCC(C(N)=O)CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(C)C)C(=O)NCCC2
• InChI: InChI=1S/C39H55N7O8/c1-25(2)35-39(52)42-18-7-11-27-13-14-31(53-3)32(22-27)54-24-34(48)41-17-8-12-29(43-33(47)23-46-19-15-28(16-20-46)36(40)49)37(50)44-30(38(51)45-35)21-26-9-5-4-6-10-26/h4-6,9-10,13-14,22,25,28-30,35H,7-8,11-12,15-21,23-24H2,1-3H3,(H2,40,49)(H,41,48)(H,42,52)(H,43,47)(H,44,50)(H,45,51)/t29-,30-,35+/m0/s1
• InChIKey: IOFXUOQPDSIZEB-FHFPRHJOSA-N
• XLogP: 0.58
• TPSA: 210.29 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.91
LogP ≤ 5	0.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(9S,12S,15R)-12-benzyl-24-methoxy-4,10,13,16-tetraoxo-15-propan-2-yl-2-oxa-5,11,14,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-9-yl]amino]-2-oxoethyl]piperidine-4-carboxamide?

The IUPAC name of 1-[2-[[(9S,12S,15R)-12-benzyl-24-methoxy-4,10,13,16-tetraoxo-15-propan-2-yl-2-oxa-5,11,14,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-9-yl]amino]-2-oxoethyl]piperidine-4-carboxamide (CID 135108197) is 1-[2-[[(9S,12S,15R)-12-benzyl-24-methoxy-4,10,13,16-tetraoxo-15-propan-2-yl-2-oxa-5,11,14,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-9-yl]amino]-2-oxoethyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[2-[[(9S,12S,15R)-12-benzyl-24-methoxy-4,10,13,16-tetraoxo-15-propan-2-yl-2-oxa-5,11,14,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-9-yl]amino]-2-oxoethyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[2-[[(9S,12S,15R)-12-benzyl-24-methoxy-4,10,13,16-tetraoxo-15-propan-2-yl-2-oxa-5,11,14,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-9-yl]amino]-2-oxoethyl]piperidine-4-carboxamide is COc1ccc2cc1OCC(=O)NCCC[C@H](NC(=O)CN1CCC(C(N)=O)CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(C)C)C(=O)NCCC2.

What is the InChIKey of 1-[2-[[(9S,12S,15R)-12-benzyl-24-methoxy-4,10,13,16-tetraoxo-15-propan-2-yl-2-oxa-5,11,14,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-9-yl]amino]-2-oxoethyl]piperidine-4-carboxamide?

The InChIKey is IOFXUOQPDSIZEB-FHFPRHJOSA-N. The full InChI is InChI=1S/C39H55N7O8/c1-25(2)35-39(52)42-18-7-11-27-13-14-31(53-3)32(22-27)54-24-34(48)41-17-8-12-29(43-33(47)23-46-19-15-28(16-20-46)36(40)49)37(50)44-30(38(51)45-35)21-26-9-5-4-6-10-26/h4-6,9-10,13-14,22,25,28-30,35H,7-8,11-12,15-21,23-24H2,1-3H3,(H2,40,49)(H,41,48)(H,42,52)(H,43,47)(H,44,50)(H,45,51)/t29-,30-,35+/m0/s1.

What are the key properties of 1-[2-[[(9S,12S,15R)-12-benzyl-24-methoxy-4,10,13,16-tetraoxo-15-propan-2-yl-2-oxa-5,11,14,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-9-yl]amino]-2-oxoethyl]piperidine-4-carboxamide?

1-[2-[[(9S,12S,15R)-12-benzyl-24-methoxy-4,10,13,16-tetraoxo-15-propan-2-yl-2-oxa-5,11,14,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-9-yl]amino]-2-oxoethyl]piperidine-4-carboxamide has a molecular weight of 749.91 g/mol, XLogP of 0.58, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[(9S,12S,15R)-12-benzyl-24-methoxy-4,10,13,16-tetraoxo-15-propan-2-yl-2-oxa-5,11,14,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-9-yl]amino]-2-oxoethyl]piperidine-4-carboxamide is sourced from PubChem (CID 135108197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).