(2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-4-methyl-1-oxopentan-2-yl]-N-nitropentanamide

C12H24N6O4 — CID 54411499

IUPAC(2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-4-methyl-1-oxopentan-2-yl]-N-nitropentanamide
SMILESCC(C)C[C@@H](C=O)N(C(=O)[C@@H](N)CCCN=C(N)N)[N+](=O)[O-]
InChIInChI=1S/C12H24N6O4/c1-8(2)6-9(7-19)17(18(21)22)11(20)10(13)4-3-5-16-12(14)15/h7-10H,3-6,13H2,1-2H3,(H4,14,15,16)/t9-,10-/m0/s1
InChIKeyVULSRHOAOOSTPV-UWVGGRQHSA-N
MW316.36 g/mol
LogP-1.00
Rot. Bonds10

About (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-4-methyl-1-oxopentan-2-yl]-N-nitropentanamide

(2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-4-methyl-1-oxopentan-2-yl]-N-nitropentanamide (PubChem CID 54411499) has the molecular formula C12H24N6O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-4-methyl-1-oxopentan-2-yl]-N-nitropentanamide.

Molecular Properties

Compound Name(2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-4-methyl-1-oxopentan-2-yl]-N-nitropentanamide
PubChem CID54411499
Molecular FormulaC12H24N6O4
Molecular Weight316.36 g/mol
Exact Mass316.19
IUPAC Name(2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-4-methyl-1-oxopentan-2-yl]-N-nitropentanamide
SMILESCC(C)C[C@@H](C=O)N(C(=O)[C@@H](N)CCCN=C(N)N)[N+](=O)[O-]
InChIInChI=1S/C12H24N6O4/c1-8(2)6-9(7-19)17(18(21)22)11(20)10(13)4-3-5-16-12(14)15/h7-10H,3-6,13H2,1-2H3,(H4,14,15,16)/t9-,10-/m0/s1
InChIKeyVULSRHOAOOSTPV-UWVGGRQHSA-N
XLogP-1.00
TPSA170.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 5-1.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methyl-N-[2-(4-nitrophenyl)acetyl]pentanamide
CID 54439233
octadecakis((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);octakis((2S)-2-amino-4-methylpentanoic acid)
CID 173449428
bis((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);bis((2S)-2-amino-4-methylpentanoic acid)
CID 173168224
(2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methyl-N-(4-methylphenyl)sulfonylpentanamide;hydrochloride
CID 88731386
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;tris(nitric acid)
CID 86628840
nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;silver
CID 174523791
(2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-[2-(2-hydroxyphenyl)acetyl]-4-methylpentanamide;hydrochloride
CID 88731301
(2S)-2-amino-N-[(3-chlorophenyl)methyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide;hydrochloride
CID 88731474
(2S)-2-amino-N-(1-aminobutyl)-5-(diaminomethylideneamino)-N-methylpentanamide
CID 175579254
acetic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;hydrochloride
CID 175411630
2-amino-5-(diaminomethylideneamino)pentanoic acid;formamide
CID 174953444
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-aminopropanoic acid
CID 21226270

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-4-methyl-1-oxopentan-2-yl]-N-nitropentanamide?
The IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-4-methyl-1-oxopentan-2-yl]-N-nitropentanamide (CID 54411499) is (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-4-methyl-1-oxopentan-2-yl]-N-nitropentanamide.
What is the SMILES notation for (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-4-methyl-1-oxopentan-2-yl]-N-nitropentanamide?
The canonical SMILES for (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-4-methyl-1-oxopentan-2-yl]-N-nitropentanamide is CC(C)C[C@@H](C=O)N(C(=O)[C@@H](N)CCCN=C(N)N)[N+](=O)[O-].
What is the InChIKey of (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-4-methyl-1-oxopentan-2-yl]-N-nitropentanamide?
The InChIKey is VULSRHOAOOSTPV-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H24N6O4/c1-8(2)6-9(7-19)17(18(21)22)11(20)10(13)4-3-5-16-12(14)15/h7-10H,3-6,13H2,1-2H3,(H4,14,15,16)/t9-,10-/m0/s1.
What are the key properties of (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-4-methyl-1-oxopentan-2-yl]-N-nitropentanamide?
(2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-4-methyl-1-oxopentan-2-yl]-N-nitropentanamide has a molecular weight of 316.36 g/mol, XLogP of -1.00, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-4-methyl-1-oxopentan-2-yl]-N-nitropentanamide is sourced from PubChem (CID 54411499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).