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

C26H44N10O4 — CID 24971357

IUPAC(2S)-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]hexanamide
SMILESNCCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)Cc1ccccc1)C(=O)N[C@H](C=O)CCCN=C(N)N
InChIInChI=1S/C26H44N10O4/c27-13-5-4-11-21(23(39)34-19(17-37)10-6-14-32-25(28)29)36-24(40)20(12-7-15-33-26(30)31)35-22(38)16-18-8-2-1-3-9-18/h1-3,8-9,17,19-21H,4-7,10-16,27H2,(H,34,39)(H,35,38)(H,36,40)(H4,28,29,32)(H4,30,31,33)/t19-,20-,21-/m0/s1
InChIKeyZWFKJQUSBJZKNB-ACRUOGEOSA-N
MW560.70 g/mol
LogP-1.88
Rot. Bonds20

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

(2S)-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]hexanamide (PubChem CID 24971357) has the molecular formula C26H44N10O4 and a molecular weight of 560.70 g/mol. Its IUPAC name is (2S)-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]hexanamide.

Molecular Properties

Compound Name(2S)-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]hexanamide
PubChem CID24971357
Molecular FormulaC26H44N10O4
Molecular Weight560.70 g/mol
Exact Mass560.35
IUPAC Name(2S)-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]hexanamide
SMILESNCCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)Cc1ccccc1)C(=O)N[C@H](C=O)CCCN=C(N)N
InChIInChI=1S/C26H44N10O4/c27-13-5-4-11-21(23(39)34-19(17-37)10-6-14-32-25(28)29)36-24(40)20(12-7-15-33-26(30)31)35-22(38)16-18-8-2-1-3-9-18/h1-3,8-9,17,19-21H,4-7,10-16,27H2,(H,34,39)(H,35,38)(H,36,40)(H4,28,29,32)(H4,30,31,33)/t19-,20-,21-/m0/s1
InChIKeyZWFKJQUSBJZKNB-ACRUOGEOSA-N
XLogP-1.88
TPSA259.19 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.70
LogP ≤ 5-1.88
H-Bond Donors ≤ 58
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)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]hexanamide?
The IUPAC name of (2S)-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]hexanamide (CID 24971357) is (2S)-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]hexanamide.
What is the SMILES notation for (2S)-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]hexanamide?
The canonical SMILES for (2S)-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]hexanamide is NCCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)Cc1ccccc1)C(=O)N[C@H](C=O)CCCN=C(N)N.
What is the InChIKey of (2S)-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]hexanamide?
The InChIKey is ZWFKJQUSBJZKNB-ACRUOGEOSA-N. The full InChI is InChI=1S/C26H44N10O4/c27-13-5-4-11-21(23(39)34-19(17-37)10-6-14-32-25(28)29)36-24(40)20(12-7-15-33-26(30)31)35-22(38)16-18-8-2-1-3-9-18/h1-3,8-9,17,19-21H,4-7,10-16,27H2,(H,34,39)(H,35,38)(H,36,40)(H4,28,29,32)(H4,30,31,33)/t19-,20-,21-/m0/s1.
What are the key properties of (2S)-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]hexanamide?
(2S)-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]hexanamide has a molecular weight of 560.70 g/mol, XLogP of -1.88, 20 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]hexanamide is sourced from PubChem (CID 24971357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).