(2S)-6-amino-2-[[(3S,6S,8Z,11S,14S,17S)-6-amino-3,14-bis(4-aminobutyl)-2,5,13,16-tetraoxo-1,4,12,15-tetrazabicyclo[15.3.0]icos-8-ene-11-carbonyl]amino]hexanoic acid

C31H55N9O7 — CID 134144672

IUPAC(2S)-6-amino-2-[[(3S,6S,8Z,11S,14S,17S)-6-amino-3,14-bis(4-aminobutyl)-2,5,13,16-tetraoxo-1,4,12,15-tetrazabicyclo[15.3.0]icos-8-ene-11-carbonyl]amino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)[C@@H]1C/C=C\C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)O
InChIInChI=1S/C31H55N9O7/c32-16-6-3-12-22-27(42)36-21(28(43)39-24(31(46)47)14-5-8-18-34)11-2-1-10-20(35)26(41)38-23(13-4-7-17-33)30(45)40-19-9-15-25(40)29(44)37-22/h1-2,20-25H,3-19,32-35H2,(H,36,42)(H,37,44)(H,38,41)(H,39,43)(H,46,47)/b2-1-/t20-,21-,22-,23-,24-,25-/m0/s1
InChIKeyPNTGBVRNMBREIQ-VYGMUPJSSA-N
MW665.84 g/mol
LogP-1.93
Rot. Bonds15

About (2S)-6-amino-2-[[(3S,6S,8Z,11S,14S,17S)-6-amino-3,14-bis(4-aminobutyl)-2,5,13,16-tetraoxo-1,4,12,15-tetrazabicyclo[15.3.0]icos-8-ene-11-carbonyl]amino]hexanoic acid

(2S)-6-amino-2-[[(3S,6S,8Z,11S,14S,17S)-6-amino-3,14-bis(4-aminobutyl)-2,5,13,16-tetraoxo-1,4,12,15-tetrazabicyclo[15.3.0]icos-8-ene-11-carbonyl]amino]hexanoic acid (PubChem CID 134144672) has the molecular formula C31H55N9O7 and a molecular weight of 665.84 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(3S,6S,8Z,11S,14S,17S)-6-amino-3,14-bis(4-aminobutyl)-2,5,13,16-tetraoxo-1,4,12,15-tetrazabicyclo[15.3.0]icos-8-ene-11-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(3S,6S,8Z,11S,14S,17S)-6-amino-3,14-bis(4-aminobutyl)-2,5,13,16-tetraoxo-1,4,12,15-tetrazabicyclo[15.3.0]icos-8-ene-11-carbonyl]amino]hexanoic acid
PubChem CID134144672
Molecular FormulaC31H55N9O7
Molecular Weight665.84 g/mol
Exact Mass665.42
IUPAC Name(2S)-6-amino-2-[[(3S,6S,8Z,11S,14S,17S)-6-amino-3,14-bis(4-aminobutyl)-2,5,13,16-tetraoxo-1,4,12,15-tetrazabicyclo[15.3.0]icos-8-ene-11-carbonyl]amino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)[C@@H]1C/C=C\C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)O
InChIInChI=1S/C31H55N9O7/c32-16-6-3-12-22-27(42)36-21(28(43)39-24(31(46)47)14-5-8-18-34)11-2-1-10-20(35)26(41)38-23(13-4-7-17-33)30(45)40-19-9-15-25(40)29(44)37-22/h1-2,20-25H,3-19,32-35H2,(H,36,42)(H,37,44)(H,38,41)(H,39,43)(H,46,47)/b2-1-/t20-,21-,22-,23-,24-,25-/m0/s1
InChIKeyPNTGBVRNMBREIQ-VYGMUPJSSA-N
XLogP-1.93
TPSA278.09 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.84
LogP ≤ 5-1.93
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S)-6-amino-2-[[(3S,6S,8Z,11S,14S,17S)-6-amino-3,14-bis(4-aminobutyl)-2,5,13,16-tetraoxo-1,4,12,15-tetrazabicyclo[15.3.0]icos-8-ene-11-carbonyl]amino]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(3S,6S,8Z,11S,14S,17S)-6-amino-3,14-bis(4-aminobutyl)-2,5,13,16-tetraoxo-1,4,12,15-tetrazabicyclo[15.3.0]icos-8-ene-11-carbonyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(3S,6S,8Z,11S,14S,17S)-6-amino-3,14-bis(4-aminobutyl)-2,5,13,16-tetraoxo-1,4,12,15-tetrazabicyclo[15.3.0]icos-8-ene-11-carbonyl]amino]hexanoic acid (CID 134144672) is (2S)-6-amino-2-[[(3S,6S,8Z,11S,14S,17S)-6-amino-3,14-bis(4-aminobutyl)-2,5,13,16-tetraoxo-1,4,12,15-tetrazabicyclo[15.3.0]icos-8-ene-11-carbonyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(3S,6S,8Z,11S,14S,17S)-6-amino-3,14-bis(4-aminobutyl)-2,5,13,16-tetraoxo-1,4,12,15-tetrazabicyclo[15.3.0]icos-8-ene-11-carbonyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(3S,6S,8Z,11S,14S,17S)-6-amino-3,14-bis(4-aminobutyl)-2,5,13,16-tetraoxo-1,4,12,15-tetrazabicyclo[15.3.0]icos-8-ene-11-carbonyl]amino]hexanoic acid is NCCCC[C@H](NC(=O)[C@@H]1C/C=C\C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[(3S,6S,8Z,11S,14S,17S)-6-amino-3,14-bis(4-aminobutyl)-2,5,13,16-tetraoxo-1,4,12,15-tetrazabicyclo[15.3.0]icos-8-ene-11-carbonyl]amino]hexanoic acid?
The InChIKey is PNTGBVRNMBREIQ-VYGMUPJSSA-N. The full InChI is InChI=1S/C31H55N9O7/c32-16-6-3-12-22-27(42)36-21(28(43)39-24(31(46)47)14-5-8-18-34)11-2-1-10-20(35)26(41)38-23(13-4-7-17-33)30(45)40-19-9-15-25(40)29(44)37-22/h1-2,20-25H,3-19,32-35H2,(H,36,42)(H,37,44)(H,38,41)(H,39,43)(H,46,47)/b2-1-/t20-,21-,22-,23-,24-,25-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(3S,6S,8Z,11S,14S,17S)-6-amino-3,14-bis(4-aminobutyl)-2,5,13,16-tetraoxo-1,4,12,15-tetrazabicyclo[15.3.0]icos-8-ene-11-carbonyl]amino]hexanoic acid?
(2S)-6-amino-2-[[(3S,6S,8Z,11S,14S,17S)-6-amino-3,14-bis(4-aminobutyl)-2,5,13,16-tetraoxo-1,4,12,15-tetrazabicyclo[15.3.0]icos-8-ene-11-carbonyl]amino]hexanoic acid has a molecular weight of 665.84 g/mol, XLogP of -1.93, 15 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(3S,6S,8Z,11S,14S,17S)-6-amino-3,14-bis(4-aminobutyl)-2,5,13,16-tetraoxo-1,4,12,15-tetrazabicyclo[15.3.0]icos-8-ene-11-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 134144672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).