(2S)-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[(2-phenylacetyl)amino]hexanamide

C26H44N8O4 — CID 24971347

IUPAC(2S)-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[(2-phenylacetyl)amino]hexanamide
SMILESNCCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C=O)CCCN=C(N)N
InChIInChI=1S/C26H44N8O4/c27-14-6-4-12-21(33-23(36)17-19-9-2-1-3-10-19)25(38)34-22(13-5-7-15-28)24(37)32-20(18-35)11-8-16-31-26(29)30/h1-3,9-10,18,20-22H,4-8,11-17,27-28H2,(H,32,37)(H,33,36)(H,34,38)(H4,29,30,31)/t20-,21-,22-/m0/s1
InChIKeyZMSTVGUFIJRBJG-FKBYEOEOSA-N
MW532.69 g/mol
LogP-0.81
Rot. Bonds20

About (2S)-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[(2-phenylacetyl)amino]hexanamide

(2S)-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[(2-phenylacetyl)amino]hexanamide (PubChem CID 24971347) has the molecular formula C26H44N8O4 and a molecular weight of 532.69 g/mol. Its IUPAC name is (2S)-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[(2-phenylacetyl)amino]hexanamide.

Molecular Properties

Compound Name(2S)-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[(2-phenylacetyl)amino]hexanamide
PubChem CID24971347
Molecular FormulaC26H44N8O4
Molecular Weight532.69 g/mol
Exact Mass532.35
IUPAC Name(2S)-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[(2-phenylacetyl)amino]hexanamide
SMILESNCCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C=O)CCCN=C(N)N
InChIInChI=1S/C26H44N8O4/c27-14-6-4-12-21(33-23(36)17-19-9-2-1-3-10-19)25(38)34-22(13-5-7-15-28)24(37)32-20(18-35)11-8-16-31-26(29)30/h1-3,9-10,18,20-22H,4-8,11-17,27-28H2,(H,32,37)(H,33,36)(H,34,38)(H4,29,30,31)/t20-,21-,22-/m0/s1
InChIKeyZMSTVGUFIJRBJG-FKBYEOEOSA-N
XLogP-0.81
TPSA220.81 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.69
LogP ≤ 5-0.81
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[(2-phenylacetyl)amino]hexanamide?
The IUPAC name of (2S)-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[(2-phenylacetyl)amino]hexanamide (CID 24971347) is (2S)-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[(2-phenylacetyl)amino]hexanamide.
What is the SMILES notation for (2S)-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[(2-phenylacetyl)amino]hexanamide?
The canonical SMILES for (2S)-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[(2-phenylacetyl)amino]hexanamide is NCCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C=O)CCCN=C(N)N.
What is the InChIKey of (2S)-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[(2-phenylacetyl)amino]hexanamide?
The InChIKey is ZMSTVGUFIJRBJG-FKBYEOEOSA-N. The full InChI is InChI=1S/C26H44N8O4/c27-14-6-4-12-21(33-23(36)17-19-9-2-1-3-10-19)25(38)34-22(13-5-7-15-28)24(37)32-20(18-35)11-8-16-31-26(29)30/h1-3,9-10,18,20-22H,4-8,11-17,27-28H2,(H,32,37)(H,33,36)(H,34,38)(H4,29,30,31)/t20-,21-,22-/m0/s1.
What are the key properties of (2S)-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[(2-phenylacetyl)amino]hexanamide?
(2S)-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[(2-phenylacetyl)amino]hexanamide has a molecular weight of 532.69 g/mol, XLogP of -0.81, 20 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[(2-phenylacetyl)amino]hexanamide is sourced from PubChem (CID 24971347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).