3-[(3R,6R,9S,12S,15S,18R)-12-[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxycyclohexyl)methyl]-6-[(1S)-1-hydroxyethyl]-2,5,8,11,14,17-hexaoxo-3-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]propanoic acid

C34H57N9O10 — CID 176729119

About 3-[(3R,6R,9S,12S,15S,18R)-12-[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxycyclohexyl)methyl]-6-[(1S)-1-hydroxyethyl]-2,5,8,11,14,17-hexaoxo-3-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]propanoic acid

3-[(3R,6R,9S,12S,15S,18R)-12-[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxycyclohexyl)methyl]-6-[(1S)-1-hydroxyethyl]-2,5,8,11,14,17-hexaoxo-3-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]propanoic acid (PubChem CID 176729119) has the molecular formula C34H57N9O10 and a molecular weight of 751.88 g/mol. Its IUPAC name is 3-[(3R,6R,9S,12S,15S,18R)-12-[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxycyclohexyl)methyl]-6-[(1S)-1-hydroxyethyl]-2,5,8,11,14,17-hexaoxo-3-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3R,6R,9S,12S,15S,18R)-12-[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxycyclohexyl)methyl]-6-[(1S)-1-hydroxyethyl]-2,5,8,11,14,17-hexaoxo-3-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]propanoic acid
• PubChem CID: 176729119
• Molecular Formula: C34H57N9O10
• Molecular Weight: 751.88 g/mol
• Exact Mass: 751.42
• IUPAC Name: 3-[(3R,6R,9S,12S,15S,18R)-12-[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxycyclohexyl)methyl]-6-[(1S)-1-hydroxyethyl]-2,5,8,11,14,17-hexaoxo-3-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]propanoic acid
• SMILES: CC(C)[C@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC2CCC(O)CC2)NC(=O)[C@H]2CCCN2C1=O
• InChI: InChI=1S/C34H57N9O10/c1-17(2)26-33(53)43-15-5-7-24(43)31(51)40-23(16-19-8-10-20(45)11-9-19)30(50)38-21(6-4-14-37-34(35)36)28(48)39-22(12-13-25(46)47)29(49)42-27(18(3)44)32(52)41-26/h17-24,26-27,44-45H,4-16H2,1-3H3,(H,38,50)(H,39,48)(H,40,51)(H,41,52)(H,42,49)(H,46,47)(H4,35,36,37)/t18-,19?,20?,21-,22-,23-,24+,26+,27+/m0/s1
• InChIKey: IVOLEMOARLOEMK-BJPPZLOKSA-N
• XLogP: -2.69
• TPSA: 307.97 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.88
LogP ≤ 5	-2.69
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

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 3-[(3R,6R,9S,12S,15S,18R)-12-[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxycyclohexyl)methyl]-6-[(1S)-1-hydroxyethyl]-2,5,8,11,14,17-hexaoxo-3-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]propanoic acid?

The IUPAC name of 3-[(3R,6R,9S,12S,15S,18R)-12-[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxycyclohexyl)methyl]-6-[(1S)-1-hydroxyethyl]-2,5,8,11,14,17-hexaoxo-3-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]propanoic acid (CID 176729119) is 3-[(3R,6R,9S,12S,15S,18R)-12-[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxycyclohexyl)methyl]-6-[(1S)-1-hydroxyethyl]-2,5,8,11,14,17-hexaoxo-3-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]propanoic acid.

What is the SMILES notation for 3-[(3R,6R,9S,12S,15S,18R)-12-[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxycyclohexyl)methyl]-6-[(1S)-1-hydroxyethyl]-2,5,8,11,14,17-hexaoxo-3-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]propanoic acid?

The canonical SMILES for 3-[(3R,6R,9S,12S,15S,18R)-12-[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxycyclohexyl)methyl]-6-[(1S)-1-hydroxyethyl]-2,5,8,11,14,17-hexaoxo-3-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]propanoic acid is CC(C)[C@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC2CCC(O)CC2)NC(=O)[C@H]2CCCN2C1=O.

What is the InChIKey of 3-[(3R,6R,9S,12S,15S,18R)-12-[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxycyclohexyl)methyl]-6-[(1S)-1-hydroxyethyl]-2,5,8,11,14,17-hexaoxo-3-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]propanoic acid?

The InChIKey is IVOLEMOARLOEMK-BJPPZLOKSA-N. The full InChI is InChI=1S/C34H57N9O10/c1-17(2)26-33(53)43-15-5-7-24(43)31(51)40-23(16-19-8-10-20(45)11-9-19)30(50)38-21(6-4-14-37-34(35)36)28(48)39-22(12-13-25(46)47)29(49)42-27(18(3)44)32(52)41-26/h17-24,26-27,44-45H,4-16H2,1-3H3,(H,38,50)(H,39,48)(H,40,51)(H,41,52)(H,42,49)(H,46,47)(H4,35,36,37)/t18-,19?,20?,21-,22-,23-,24+,26+,27+/m0/s1.

What are the key properties of 3-[(3R,6R,9S,12S,15S,18R)-12-[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxycyclohexyl)methyl]-6-[(1S)-1-hydroxyethyl]-2,5,8,11,14,17-hexaoxo-3-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]propanoic acid?

3-[(3R,6R,9S,12S,15S,18R)-12-[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxycyclohexyl)methyl]-6-[(1S)-1-hydroxyethyl]-2,5,8,11,14,17-hexaoxo-3-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]propanoic acid has a molecular weight of 751.88 g/mol, XLogP of -2.69, 11 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,6R,9S,12S,15S,18R)-12-[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxycyclohexyl)methyl]-6-[(1S)-1-hydroxyethyl]-2,5,8,11,14,17-hexaoxo-3-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]propanoic acid is sourced from PubChem (CID 176729119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).