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

C45H74N10O11 — CID 177383553

About N-[(3R,6R,9R)-6-(2-amino-2-oxoethyl)-12-benzyl-9-[(1R)-1-hydroxyethyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-15-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)-12-benzyl-9-[(1R)-1-hydroxyethyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-15-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide (PubChem CID 177383553) has the molecular formula C45H74N10O11 and a molecular weight of 931.15 g/mol. Its IUPAC name is N-[(3R,6R,9R)-6-(2-amino-2-oxoethyl)-12-benzyl-9-[(1R)-1-hydroxyethyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-15-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)-12-benzyl-9-[(1R)-1-hydroxyethyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-15-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide
• PubChem CID: 177383553
• Molecular Formula: C45H74N10O11
• Molecular Weight: 931.15 g/mol
• Exact Mass: 930.55
• IUPAC Name: N-[(3R,6R,9R)-6-(2-amino-2-oxoethyl)-12-benzyl-9-[(1R)-1-hydroxyethyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-15-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide
• SMILES: CC(C)C1NC(=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)NC(=O)C(Cc2ccccc2)NC1=O
• InChI: InChI=1S/C45H74N10O11/c1-26(2)36-41(62)51-32(23-30-19-15-14-16-20-30)40(61)55-37(28(4)56)42(63)52-33(25-34(46)58)39(60)50-27(3)44(65)66-29(5)38(43(64)54-36)53-35(59)24-31(57)21-17-12-10-8-6-7-9-11-13-18-22-49-45(47)48/h14-16,19-20,26-29,31-33,36-38,56-57H,6-13,17-18,21-25H2,1-5H3,(H2,46,58)(H,50,60)(H,51,62)(H,52,63)(H,53,59)(H,54,64)(H,55,61)(H4,47,48,49)/t27-,28-,29?,31?,32?,33-,36?,37-,38?/m1/s1
• InChIKey: RBGUDCDIMQSTMN-AVBLIFFYSA-N
• XLogP: -0.67
• TPSA: 348.85 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	931.15
LogP ≤ 5	-0.67
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)-12-benzyl-9-[(1R)-1-hydroxyethyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-15-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)-12-benzyl-9-[(1R)-1-hydroxyethyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-15-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide (CID 177383553) is N-[(3R,6R,9R)-6-(2-amino-2-oxoethyl)-12-benzyl-9-[(1R)-1-hydroxyethyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-15-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)-12-benzyl-9-[(1R)-1-hydroxyethyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-15-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)-12-benzyl-9-[(1R)-1-hydroxyethyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-15-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide is CC(C)C1NC(=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)NC(=O)C(Cc2ccccc2)NC1=O.

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

The InChIKey is RBGUDCDIMQSTMN-AVBLIFFYSA-N. The full InChI is InChI=1S/C45H74N10O11/c1-26(2)36-41(62)51-32(23-30-19-15-14-16-20-30)40(61)55-37(28(4)56)42(63)52-33(25-34(46)58)39(60)50-27(3)44(65)66-29(5)38(43(64)54-36)53-35(59)24-31(57)21-17-12-10-8-6-7-9-11-13-18-22-49-45(47)48/h14-16,19-20,26-29,31-33,36-38,56-57H,6-13,17-18,21-25H2,1-5H3,(H2,46,58)(H,50,60)(H,51,62)(H,52,63)(H,53,59)(H,54,64)(H,55,61)(H4,47,48,49)/t27-,28-,29?,31?,32?,33-,36?,37-,38?/m1/s1.

What are the key properties of N-[(3R,6R,9R)-6-(2-amino-2-oxoethyl)-12-benzyl-9-[(1R)-1-hydroxyethyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-15-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)-12-benzyl-9-[(1R)-1-hydroxyethyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-15-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide has a molecular weight of 931.15 g/mol, XLogP of -0.67, 22 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)-12-benzyl-9-[(1R)-1-hydroxyethyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-15-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide is sourced from PubChem (CID 177383553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).