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

C27H46N10O4 — CID 24971360

IUPAC(2S)-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-6-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]hexanoyl]amino]hexanamide
SMILESNCCCC[C@H](NC(=O)[C@H](CCCCN=C(N)N)NC(=O)Cc1ccccc1)C(=O)N[C@H](C=O)CCCN=C(N)N
InChIInChI=1S/C27H46N10O4/c28-14-6-4-12-22(24(40)35-20(18-38)11-8-16-34-27(31)32)37-25(41)21(13-5-7-15-33-26(29)30)36-23(39)17-19-9-2-1-3-10-19/h1-3,9-10,18,20-22H,4-8,11-17,28H2,(H,35,40)(H,36,39)(H,37,41)(H4,29,30,33)(H4,31,32,34)/t20-,21-,22-/m0/s1
InChIKeyNEFZBDYSATZNQW-FKBYEOEOSA-N
MW574.73 g/mol
LogP-1.49
Rot. Bonds21

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

(2S)-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-6-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]hexanoyl]amino]hexanamide (PubChem CID 24971360) has the molecular formula C27H46N10O4 and a molecular weight of 574.73 g/mol. Its IUPAC name is (2S)-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-6-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]hexanoyl]amino]hexanamide.

Molecular Properties

Compound Name(2S)-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-6-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]hexanoyl]amino]hexanamide
PubChem CID24971360
Molecular FormulaC27H46N10O4
Molecular Weight574.73 g/mol
Exact Mass574.37
IUPAC Name(2S)-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-6-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]hexanoyl]amino]hexanamide
SMILESNCCCC[C@H](NC(=O)[C@H](CCCCN=C(N)N)NC(=O)Cc1ccccc1)C(=O)N[C@H](C=O)CCCN=C(N)N
InChIInChI=1S/C27H46N10O4/c28-14-6-4-12-22(24(40)35-20(18-38)11-8-16-34-27(31)32)37-25(41)21(13-5-7-15-33-26(29)30)36-23(39)17-19-9-2-1-3-10-19/h1-3,9-10,18,20-22H,4-8,11-17,28H2,(H,35,40)(H,36,39)(H,37,41)(H4,29,30,33)(H4,31,32,34)/t20-,21-,22-/m0/s1
InChIKeyNEFZBDYSATZNQW-FKBYEOEOSA-N
XLogP-1.49
TPSA259.19 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.73
LogP ≤ 5-1.49
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)-6-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]hexanoyl]amino]hexanamide?
The IUPAC name of (2S)-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-6-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]hexanoyl]amino]hexanamide (CID 24971360) is (2S)-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-6-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]hexanoyl]amino]hexanamide.
What is the SMILES notation for (2S)-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-6-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]hexanoyl]amino]hexanamide?
The canonical SMILES for (2S)-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-6-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]hexanoyl]amino]hexanamide is NCCCC[C@H](NC(=O)[C@H](CCCCN=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)-6-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]hexanoyl]amino]hexanamide?
The InChIKey is NEFZBDYSATZNQW-FKBYEOEOSA-N. The full InChI is InChI=1S/C27H46N10O4/c28-14-6-4-12-22(24(40)35-20(18-38)11-8-16-34-27(31)32)37-25(41)21(13-5-7-15-33-26(29)30)36-23(39)17-19-9-2-1-3-10-19/h1-3,9-10,18,20-22H,4-8,11-17,28H2,(H,35,40)(H,36,39)(H,37,41)(H4,29,30,33)(H4,31,32,34)/t20-,21-,22-/m0/s1.
What are the key properties of (2S)-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-6-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]hexanoyl]amino]hexanamide?
(2S)-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-6-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]hexanoyl]amino]hexanamide has a molecular weight of 574.73 g/mol, XLogP of -1.49, 21 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)-6-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]hexanoyl]amino]hexanamide is sourced from PubChem (CID 24971360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).