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

C20H30N6O5 — CID 54439233

IUPAC(2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methyl-N-[2-(4-nitrophenyl)acetyl]pentanamide
SMILESCC(C)C[C@H](N)C(=O)N(C(=O)Cc1ccc([N+](=O)[O-])cc1)[C@H](C=O)CCCN=C(N)N
InChIInChI=1S/C20H30N6O5/c1-13(2)10-17(21)19(29)25(16(12-27)4-3-9-24-20(22)23)18(28)11-14-5-7-15(8-6-14)26(30)31/h5-8,12-13,16-17H,3-4,9-11,21H2,1-2H3,(H4,22,23,24)/t16-,17-/m0/s1
InChIKeyWMXHQGYEJPBSNF-IRXDYDNUSA-N
MW434.50 g/mol
LogP0.49
Rot. Bonds12

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

(2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methyl-N-[2-(4-nitrophenyl)acetyl]pentanamide (PubChem CID 54439233) has the molecular formula C20H30N6O5 and a molecular weight of 434.50 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methyl-N-[2-(4-nitrophenyl)acetyl]pentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methyl-N-[2-(4-nitrophenyl)acetyl]pentanamide
PubChem CID54439233
Molecular FormulaC20H30N6O5
Molecular Weight434.50 g/mol
Exact Mass434.23
IUPAC Name(2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methyl-N-[2-(4-nitrophenyl)acetyl]pentanamide
SMILESCC(C)C[C@H](N)C(=O)N(C(=O)Cc1ccc([N+](=O)[O-])cc1)[C@H](C=O)CCCN=C(N)N
InChIInChI=1S/C20H30N6O5/c1-13(2)10-17(21)19(29)25(16(12-27)4-3-9-24-20(22)23)18(28)11-14-5-7-15(8-6-14)26(30)31/h5-8,12-13,16-17H,3-4,9-11,21H2,1-2H3,(H4,22,23,24)/t16-,17-/m0/s1
InChIKeyWMXHQGYEJPBSNF-IRXDYDNUSA-N
XLogP0.49
TPSA188.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 50.49
H-Bond Donors ≤ 53
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-[2-(2-hydroxyphenyl)acetyl]-4-methylpentanamide;hydrochloride
CID 88731301
(2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-4-methyl-1-oxopentan-2-yl]-N-nitropentanamide
CID 54411499
(2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methyl-N-(4-methylphenyl)sulfonylpentanamide;hydrochloride
CID 88731386
(2S)-2-amino-N-[(3-chlorophenyl)methyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide;hydrochloride
CID 88731474
(2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methyl-N-(pyridin-3-ylmethyl)pentanamide;hydrochloride
CID 88731396
acetic acid;(2S)-2-amino-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide
CID 22811857
(4-nitrophenyl) (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 165358818
(2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methyl-N-naphthalen-1-ylsulfonylpentanamide;hydrochloride
CID 88731029
2-amino-N-(2-amino-3-methylbutanoyl)-5-(diaminomethylideneamino)-N-(4-nitro-2-pentylphenyl)pentanamide
CID 174793872
(2S)-2-acetamido-5-(diaminomethylideneamino)-N-[(2S)-1-(diethylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]pentanamide
CID 66553544
(2R)-2-acetamido-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide
CID 129360490
(2S)-2-amino-4-methyl-N-[(E)-2-(4-nitrophenyl)ethylideneamino]pentanamide
CID 56934013

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methyl-N-[2-(4-nitrophenyl)acetyl]pentanamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methyl-N-[2-(4-nitrophenyl)acetyl]pentanamide (CID 54439233) is (2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methyl-N-[2-(4-nitrophenyl)acetyl]pentanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methyl-N-[2-(4-nitrophenyl)acetyl]pentanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methyl-N-[2-(4-nitrophenyl)acetyl]pentanamide is CC(C)C[C@H](N)C(=O)N(C(=O)Cc1ccc([N+](=O)[O-])cc1)[C@H](C=O)CCCN=C(N)N.
What is the InChIKey of (2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methyl-N-[2-(4-nitrophenyl)acetyl]pentanamide?
The InChIKey is WMXHQGYEJPBSNF-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H30N6O5/c1-13(2)10-17(21)19(29)25(16(12-27)4-3-9-24-20(22)23)18(28)11-14-5-7-15(8-6-14)26(30)31/h5-8,12-13,16-17H,3-4,9-11,21H2,1-2H3,(H4,22,23,24)/t16-,17-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methyl-N-[2-(4-nitrophenyl)acetyl]pentanamide?
(2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methyl-N-[2-(4-nitrophenyl)acetyl]pentanamide has a molecular weight of 434.50 g/mol, XLogP of 0.49, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methyl-N-[2-(4-nitrophenyl)acetyl]pentanamide is sourced from PubChem (CID 54439233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).