N-[(3R,6R,9R)-6-(2-amino-2-oxoethyl)-9-[(1R)-1-hydroxyethyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-12,15-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide

C41H74N10O11 — CID 177417875

About N-[(3R,6R,9R)-6-(2-amino-2-oxoethyl)-9-[(1R)-1-hydroxyethyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-12,15-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide

N-[(3R,6R,9R)-6-(2-amino-2-oxoethyl)-9-[(1R)-1-hydroxyethyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-12,15-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide (PubChem CID 177417875) has the molecular formula C41H74N10O11 and a molecular weight of 883.10 g/mol. Its IUPAC name is N-[(3R,6R,9R)-6-(2-amino-2-oxoethyl)-9-[(1R)-1-hydroxyethyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-12,15-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide.

Molecular Properties

• Compound Name: N-[(3R,6R,9R)-6-(2-amino-2-oxoethyl)-9-[(1R)-1-hydroxyethyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-12,15-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide
• PubChem CID: 177417875
• Molecular Formula: C41H74N10O11
• Molecular Weight: 883.10 g/mol
• Exact Mass: 882.55
• IUPAC Name: N-[(3R,6R,9R)-6-(2-amino-2-oxoethyl)-9-[(1R)-1-hydroxyethyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-12,15-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide
• SMILES: CC(C)C1NC(=O)C(C(C)C)NC(=O)C(NC(=O)CC(O)CCCCCCCCCCCCN=C(N)N)C(C)OC(=O)[C@@H](C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]([C@@H](C)O)NC1=O
• InChI: InChI=1S/C41H74N10O11/c1-22(2)31-36(57)49-32(23(3)4)37(58)51-33(25(6)52)38(59)47-28(21-29(42)54)35(56)46-24(5)40(61)62-26(7)34(39(60)50-31)48-30(55)20-27(53)18-16-14-12-10-8-9-11-13-15-17-19-45-41(43)44/h22-28,31-34,52-53H,8-21H2,1-7H3,(H2,42,54)(H,46,56)(H,47,59)(H,48,55)(H,49,57)(H,50,60)(H,51,58)(H4,43,44,45)/t24-,25-,26?,27?,28-,31?,32?,33-,34?/m1/s1
• InChIKey: ZQMLIVBQFXSJNR-GHWVYAFNSA-N
• XLogP: -1.26
• TPSA: 348.85 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.10
LogP ≤ 5	-1.26
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	12

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'}

Frequently Asked Questions

What is the IUPAC name of N-[(3R,6R,9R)-6-(2-amino-2-oxoethyl)-9-[(1R)-1-hydroxyethyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-12,15-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide?

The IUPAC name of N-[(3R,6R,9R)-6-(2-amino-2-oxoethyl)-9-[(1R)-1-hydroxyethyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-12,15-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide (CID 177417875) is N-[(3R,6R,9R)-6-(2-amino-2-oxoethyl)-9-[(1R)-1-hydroxyethyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-12,15-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide.

What is the SMILES notation for N-[(3R,6R,9R)-6-(2-amino-2-oxoethyl)-9-[(1R)-1-hydroxyethyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-12,15-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide?

The canonical SMILES for N-[(3R,6R,9R)-6-(2-amino-2-oxoethyl)-9-[(1R)-1-hydroxyethyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-12,15-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide is CC(C)C1NC(=O)C(C(C)C)NC(=O)C(NC(=O)CC(O)CCCCCCCCCCCCN=C(N)N)C(C)OC(=O)[C@@H](C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]([C@@H](C)O)NC1=O.

What is the InChIKey of N-[(3R,6R,9R)-6-(2-amino-2-oxoethyl)-9-[(1R)-1-hydroxyethyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-12,15-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide?

The InChIKey is ZQMLIVBQFXSJNR-GHWVYAFNSA-N. The full InChI is InChI=1S/C41H74N10O11/c1-22(2)31-36(57)49-32(23(3)4)37(58)51-33(25(6)52)38(59)47-28(21-29(42)54)35(56)46-24(5)40(61)62-26(7)34(39(60)50-31)48-30(55)20-27(53)18-16-14-12-10-8-9-11-13-15-17-19-45-41(43)44/h22-28,31-34,52-53H,8-21H2,1-7H3,(H2,42,54)(H,46,56)(H,47,59)(H,48,55)(H,49,57)(H,50,60)(H,51,58)(H4,43,44,45)/t24-,25-,26?,27?,28-,31?,32?,33-,34?/m1/s1.

What are the key properties of N-[(3R,6R,9R)-6-(2-amino-2-oxoethyl)-9-[(1R)-1-hydroxyethyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-12,15-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide?

N-[(3R,6R,9R)-6-(2-amino-2-oxoethyl)-9-[(1R)-1-hydroxyethyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-12,15-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide has a molecular weight of 883.10 g/mol, XLogP of -1.26, 21 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,6R,9R)-6-(2-amino-2-oxoethyl)-9-[(1R)-1-hydroxyethyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-12,15-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide is sourced from PubChem (CID 177417875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).