2-[(2S,5S,8S,11S,14S)-2,8-bis(4-aminobutyl)-11-[3-[[amino(nitramido)methylidene]amino]propyl]-14-(2-methylpropyl)-3,6,9,12,15,19-hexaoxo-1,4,7,10,13,16-hexazacyclononadec-5-yl]acetic acid

C31H56N12O10 — CID 127044845

About 2-[(2S,5S,8S,11S,14S)-2,8-bis(4-aminobutyl)-11-[3-[[amino(nitramido)methylidene]amino]propyl]-14-(2-methylpropyl)-3,6,9,12,15,19-hexaoxo-1,4,7,10,13,16-hexazacyclononadec-5-yl]acetic acid

2-[(2S,5S,8S,11S,14S)-2,8-bis(4-aminobutyl)-11-[3-[[amino(nitramido)methylidene]amino]propyl]-14-(2-methylpropyl)-3,6,9,12,15,19-hexaoxo-1,4,7,10,13,16-hexazacyclononadec-5-yl]acetic acid (PubChem CID 127044845) has the molecular formula C31H56N12O10 and a molecular weight of 756.86 g/mol. Its IUPAC name is 2-[(2S,5S,8S,11S,14S)-2,8-bis(4-aminobutyl)-11-[3-[[amino(nitramido)methylidene]amino]propyl]-14-(2-methylpropyl)-3,6,9,12,15,19-hexaoxo-1,4,7,10,13,16-hexazacyclononadec-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S,5S,8S,11S,14S)-2,8-bis(4-aminobutyl)-11-[3-[[amino(nitramido)methylidene]amino]propyl]-14-(2-methylpropyl)-3,6,9,12,15,19-hexaoxo-1,4,7,10,13,16-hexazacyclononadec-5-yl]acetic acid
• PubChem CID: 127044845
• Molecular Formula: C31H56N12O10
• Molecular Weight: 756.86 g/mol
• Exact Mass: 756.42
• IUPAC Name: 2-[(2S,5S,8S,11S,14S)-2,8-bis(4-aminobutyl)-11-[3-[[amino(nitramido)methylidene]amino]propyl]-14-(2-methylpropyl)-3,6,9,12,15,19-hexaoxo-1,4,7,10,13,16-hexazacyclononadec-5-yl]acetic acid
• SMILES: CC(C)C[C@@H]1NC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)CCNC1=O
• InChI: InChI=1S/C31H56N12O10/c1-18(2)16-22-26(47)35-15-11-24(44)37-19(8-3-5-12-32)27(48)41-23(17-25(45)46)30(51)39-20(9-4-6-13-33)28(49)38-21(29(50)40-22)10-7-14-36-31(34)42-43(52)53/h18-23H,3-17,32-33H2,1-2H3,(H,35,47)(H,37,44)(H,38,49)(H,39,51)(H,40,50)(H,41,48)(H,45,46)(H3,34,36,42)/t19-,20-,21-,22-,23-/m0/s1
• InChIKey: LXNMDFAQEFKNAT-VUBDRERZSA-N
• XLogP: -3.41
• TPSA: 357.49 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	756.86
LogP ≤ 5	-3.41
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5S,8S,11S,14S)-2,8-bis(4-aminobutyl)-11-[3-[[amino(nitramido)methylidene]amino]propyl]-14-(2-methylpropyl)-3,6,9,12,15,19-hexaoxo-1,4,7,10,13,16-hexazacyclononadec-5-yl]acetic acid?

The IUPAC name of 2-[(2S,5S,8S,11S,14S)-2,8-bis(4-aminobutyl)-11-[3-[[amino(nitramido)methylidene]amino]propyl]-14-(2-methylpropyl)-3,6,9,12,15,19-hexaoxo-1,4,7,10,13,16-hexazacyclononadec-5-yl]acetic acid (CID 127044845) is 2-[(2S,5S,8S,11S,14S)-2,8-bis(4-aminobutyl)-11-[3-[[amino(nitramido)methylidene]amino]propyl]-14-(2-methylpropyl)-3,6,9,12,15,19-hexaoxo-1,4,7,10,13,16-hexazacyclononadec-5-yl]acetic acid.

What is the SMILES notation for 2-[(2S,5S,8S,11S,14S)-2,8-bis(4-aminobutyl)-11-[3-[[amino(nitramido)methylidene]amino]propyl]-14-(2-methylpropyl)-3,6,9,12,15,19-hexaoxo-1,4,7,10,13,16-hexazacyclononadec-5-yl]acetic acid?

The canonical SMILES for 2-[(2S,5S,8S,11S,14S)-2,8-bis(4-aminobutyl)-11-[3-[[amino(nitramido)methylidene]amino]propyl]-14-(2-methylpropyl)-3,6,9,12,15,19-hexaoxo-1,4,7,10,13,16-hexazacyclononadec-5-yl]acetic acid is CC(C)C[C@@H]1NC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)CCNC1=O.

What is the InChIKey of 2-[(2S,5S,8S,11S,14S)-2,8-bis(4-aminobutyl)-11-[3-[[amino(nitramido)methylidene]amino]propyl]-14-(2-methylpropyl)-3,6,9,12,15,19-hexaoxo-1,4,7,10,13,16-hexazacyclononadec-5-yl]acetic acid?

The InChIKey is LXNMDFAQEFKNAT-VUBDRERZSA-N. The full InChI is InChI=1S/C31H56N12O10/c1-18(2)16-22-26(47)35-15-11-24(44)37-19(8-3-5-12-32)27(48)41-23(17-25(45)46)30(51)39-20(9-4-6-13-33)28(49)38-21(29(50)40-22)10-7-14-36-31(34)42-43(52)53/h18-23H,3-17,32-33H2,1-2H3,(H,35,47)(H,37,44)(H,38,49)(H,39,51)(H,40,50)(H,41,48)(H,45,46)(H3,34,36,42)/t19-,20-,21-,22-,23-/m0/s1.

What are the key properties of 2-[(2S,5S,8S,11S,14S)-2,8-bis(4-aminobutyl)-11-[3-[[amino(nitramido)methylidene]amino]propyl]-14-(2-methylpropyl)-3,6,9,12,15,19-hexaoxo-1,4,7,10,13,16-hexazacyclononadec-5-yl]acetic acid?

2-[(2S,5S,8S,11S,14S)-2,8-bis(4-aminobutyl)-11-[3-[[amino(nitramido)methylidene]amino]propyl]-14-(2-methylpropyl)-3,6,9,12,15,19-hexaoxo-1,4,7,10,13,16-hexazacyclononadec-5-yl]acetic acid has a molecular weight of 756.86 g/mol, XLogP of -3.41, 17 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,5S,8S,11S,14S)-2,8-bis(4-aminobutyl)-11-[3-[[amino(nitramido)methylidene]amino]propyl]-14-(2-methylpropyl)-3,6,9,12,15,19-hexaoxo-1,4,7,10,13,16-hexazacyclononadec-5-yl]acetic acid is sourced from PubChem (CID 127044845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).