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

C25H42N8O4 — CID 24971358

IUPAC(2S)-6-amino-2-[[(2S)-5-amino-2-[(2-phenylacetyl)amino]pentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide
SMILESNCCCC[C@H](NC(=O)[C@H](CCCN)NC(=O)Cc1ccccc1)C(=O)N[C@H](C=O)CCCN=C(N)N
InChIInChI=1S/C25H42N8O4/c26-13-5-4-11-21(23(36)31-19(17-34)10-7-15-30-25(28)29)33-24(37)20(12-6-14-27)32-22(35)16-18-8-2-1-3-9-18/h1-3,8-9,17,19-21H,4-7,10-16,26-27H2,(H,31,36)(H,32,35)(H,33,37)(H4,28,29,30)/t19-,20-,21-/m0/s1
InChIKeyRBZMSTJYVNMKDQ-ACRUOGEOSA-N
MW518.66 g/mol
LogP-1.20
Rot. Bonds19

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

(2S)-6-amino-2-[[(2S)-5-amino-2-[(2-phenylacetyl)amino]pentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide (PubChem CID 24971358) has the molecular formula C25H42N8O4 and a molecular weight of 518.66 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-5-amino-2-[(2-phenylacetyl)amino]pentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2S)-5-amino-2-[(2-phenylacetyl)amino]pentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide
PubChem CID24971358
Molecular FormulaC25H42N8O4
Molecular Weight518.66 g/mol
Exact Mass518.33
IUPAC Name(2S)-6-amino-2-[[(2S)-5-amino-2-[(2-phenylacetyl)amino]pentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide
SMILESNCCCC[C@H](NC(=O)[C@H](CCCN)NC(=O)Cc1ccccc1)C(=O)N[C@H](C=O)CCCN=C(N)N
InChIInChI=1S/C25H42N8O4/c26-13-5-4-11-21(23(36)31-19(17-34)10-7-15-30-25(28)29)33-24(37)20(12-6-14-27)32-22(35)16-18-8-2-1-3-9-18/h1-3,8-9,17,19-21H,4-7,10-16,26-27H2,(H,31,36)(H,32,35)(H,33,37)(H4,28,29,30)/t19-,20-,21-/m0/s1
InChIKeyRBZMSTJYVNMKDQ-ACRUOGEOSA-N
XLogP-1.20
TPSA220.81 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.66
LogP ≤ 5-1.20
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-2-[[(2S)-5-amino-2-[(2-phenylacetyl)amino]pentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide?
The IUPAC name of (2S)-6-amino-2-[[(2S)-5-amino-2-[(2-phenylacetyl)amino]pentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide (CID 24971358) is (2S)-6-amino-2-[[(2S)-5-amino-2-[(2-phenylacetyl)amino]pentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide.
What is the SMILES notation for (2S)-6-amino-2-[[(2S)-5-amino-2-[(2-phenylacetyl)amino]pentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide?
The canonical SMILES for (2S)-6-amino-2-[[(2S)-5-amino-2-[(2-phenylacetyl)amino]pentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide is NCCCC[C@H](NC(=O)[C@H](CCCN)NC(=O)Cc1ccccc1)C(=O)N[C@H](C=O)CCCN=C(N)N.
What is the InChIKey of (2S)-6-amino-2-[[(2S)-5-amino-2-[(2-phenylacetyl)amino]pentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide?
The InChIKey is RBZMSTJYVNMKDQ-ACRUOGEOSA-N. The full InChI is InChI=1S/C25H42N8O4/c26-13-5-4-11-21(23(36)31-19(17-34)10-7-15-30-25(28)29)33-24(37)20(12-6-14-27)32-22(35)16-18-8-2-1-3-9-18/h1-3,8-9,17,19-21H,4-7,10-16,26-27H2,(H,31,36)(H,32,35)(H,33,37)(H4,28,29,30)/t19-,20-,21-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(2S)-5-amino-2-[(2-phenylacetyl)amino]pentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide?
(2S)-6-amino-2-[[(2S)-5-amino-2-[(2-phenylacetyl)amino]pentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide has a molecular weight of 518.66 g/mol, XLogP of -1.20, 19 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(2S)-5-amino-2-[(2-phenylacetyl)amino]pentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide is sourced from PubChem (CID 24971358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).