2-amino-N-(2-amino-3-methylbutanoyl)-N-[2-(2-amino-3-phenylpropanoyl)-3-benzoyl-4-nitrophenyl]-5-(diaminomethylideneamino)pentanamide

C33H40N8O6 — CID 174283981

IUPAC2-amino-N-(2-amino-3-methylbutanoyl)-N-[2-(2-amino-3-phenylpropanoyl)-3-benzoyl-4-nitrophenyl]-5-(diaminomethylideneamino)pentanamide
SMILESCC(C)C(N)C(=O)N(C(=O)C(N)CCCN=C(N)N)c1ccc([N+](=O)[O-])c(C(=O)c2ccccc2)c1C(=O)C(N)Cc1ccccc1
InChIInChI=1S/C33H40N8O6/c1-19(2)28(36)32(45)40(31(44)22(34)14-9-17-39-33(37)38)24-15-16-25(41(46)47)27(29(42)21-12-7-4-8-13-21)26(24)30(43)23(35)18-20-10-5-3-6-11-20/h3-8,10-13,15-16,19,22-23,28H,9,14,17-18,34-36H2,1-2H3,(H4,37,38,39)
InChIKeyMJGHILGHHQZJOJ-UHFFFAOYSA-N
MW644.73 g/mol
LogP1.80
Rot. Bonds15

About 2-amino-N-(2-amino-3-methylbutanoyl)-N-[2-(2-amino-3-phenylpropanoyl)-3-benzoyl-4-nitrophenyl]-5-(diaminomethylideneamino)pentanamide

2-amino-N-(2-amino-3-methylbutanoyl)-N-[2-(2-amino-3-phenylpropanoyl)-3-benzoyl-4-nitrophenyl]-5-(diaminomethylideneamino)pentanamide (PubChem CID 174283981) has the molecular formula C33H40N8O6 and a molecular weight of 644.73 g/mol. Its IUPAC name is 2-amino-N-(2-amino-3-methylbutanoyl)-N-[2-(2-amino-3-phenylpropanoyl)-3-benzoyl-4-nitrophenyl]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

Compound Name2-amino-N-(2-amino-3-methylbutanoyl)-N-[2-(2-amino-3-phenylpropanoyl)-3-benzoyl-4-nitrophenyl]-5-(diaminomethylideneamino)pentanamide
PubChem CID174283981
Molecular FormulaC33H40N8O6
Molecular Weight644.73 g/mol
Exact Mass644.31
IUPAC Name2-amino-N-(2-amino-3-methylbutanoyl)-N-[2-(2-amino-3-phenylpropanoyl)-3-benzoyl-4-nitrophenyl]-5-(diaminomethylideneamino)pentanamide
SMILESCC(C)C(N)C(=O)N(C(=O)C(N)CCCN=C(N)N)c1ccc([N+](=O)[O-])c(C(=O)c2ccccc2)c1C(=O)C(N)Cc1ccccc1
InChIInChI=1S/C33H40N8O6/c1-19(2)28(36)32(45)40(31(44)22(34)14-9-17-39-33(37)38)24-15-16-25(41(46)47)27(29(42)21-12-7-4-8-13-21)26(24)30(43)23(35)18-20-10-5-3-6-11-20/h3-8,10-13,15-16,19,22-23,28H,9,14,17-18,34-36H2,1-2H3,(H4,37,38,39)
InChIKeyMJGHILGHHQZJOJ-UHFFFAOYSA-N
XLogP1.80
TPSA257.12 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.73
LogP ≤ 51.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-(2-amino-3-methylbutanoyl)-5-(diaminomethylideneamino)-N-(4-nitro-2-pentylphenyl)pentanamide
CID 174793872
acetyl chloride;2-amino-5-(diaminomethylideneamino)pentanoic acid;bis(2-amino-3-phenylpropanoic acid)
CID 174364959
acetyl chloride;2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-phenylpropanoic acid
CID 175151550
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-phenylpropanoic acid;2,5-diaminopentanoic acid
CID 174368733
2-aminoacetic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 20639043
2-amino-6-(diaminomethylideneamino)-N-(1-phenylpropan-2-yl)hexanamide;benzoic acid
CID 25156493
tert-butyl 5-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-nitrobenzoate
CID 67686133
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 22856246
2-[(2-amino-3-phenylpropanoyl)-(4-methylphenyl)sulfonylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 118276301
2-amino-6-(diaminomethylideneamino)-N-(1-phenylpropan-2-yl)hexanamide;oxalic acid
CID 25156206
(2S)-N-(2-acetamidoethyl)-2-amino-N-[2-[2-[[2-[2-[[2-[(3-amino-3-oxopropyl)amino]-2-oxoethyl]-[(2S)-2-amino-3-phenylpropanoyl]amino]ethylamino]-2-oxoethyl]-[(2S)-2-amino-3-phenylpropanoyl]amino]ethylamino]-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide
CID 86574580
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-hydroxypropanoic acid;2-amino-4-methylpentanoic acid;bis(2-amino-3-phenylpropanoic acid);tris(2,6-diaminohexanoic acid)
CID 174884424

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(2-amino-3-methylbutanoyl)-N-[2-(2-amino-3-phenylpropanoyl)-3-benzoyl-4-nitrophenyl]-5-(diaminomethylideneamino)pentanamide?
The IUPAC name of 2-amino-N-(2-amino-3-methylbutanoyl)-N-[2-(2-amino-3-phenylpropanoyl)-3-benzoyl-4-nitrophenyl]-5-(diaminomethylideneamino)pentanamide (CID 174283981) is 2-amino-N-(2-amino-3-methylbutanoyl)-N-[2-(2-amino-3-phenylpropanoyl)-3-benzoyl-4-nitrophenyl]-5-(diaminomethylideneamino)pentanamide.
What is the SMILES notation for 2-amino-N-(2-amino-3-methylbutanoyl)-N-[2-(2-amino-3-phenylpropanoyl)-3-benzoyl-4-nitrophenyl]-5-(diaminomethylideneamino)pentanamide?
The canonical SMILES for 2-amino-N-(2-amino-3-methylbutanoyl)-N-[2-(2-amino-3-phenylpropanoyl)-3-benzoyl-4-nitrophenyl]-5-(diaminomethylideneamino)pentanamide is CC(C)C(N)C(=O)N(C(=O)C(N)CCCN=C(N)N)c1ccc([N+](=O)[O-])c(C(=O)c2ccccc2)c1C(=O)C(N)Cc1ccccc1.
What is the InChIKey of 2-amino-N-(2-amino-3-methylbutanoyl)-N-[2-(2-amino-3-phenylpropanoyl)-3-benzoyl-4-nitrophenyl]-5-(diaminomethylideneamino)pentanamide?
The InChIKey is MJGHILGHHQZJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N8O6/c1-19(2)28(36)32(45)40(31(44)22(34)14-9-17-39-33(37)38)24-15-16-25(41(46)47)27(29(42)21-12-7-4-8-13-21)26(24)30(43)23(35)18-20-10-5-3-6-11-20/h3-8,10-13,15-16,19,22-23,28H,9,14,17-18,34-36H2,1-2H3,(H4,37,38,39).
What are the key properties of 2-amino-N-(2-amino-3-methylbutanoyl)-N-[2-(2-amino-3-phenylpropanoyl)-3-benzoyl-4-nitrophenyl]-5-(diaminomethylideneamino)pentanamide?
2-amino-N-(2-amino-3-methylbutanoyl)-N-[2-(2-amino-3-phenylpropanoyl)-3-benzoyl-4-nitrophenyl]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 644.73 g/mol, XLogP of 1.80, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(2-amino-3-methylbutanoyl)-N-[2-(2-amino-3-phenylpropanoyl)-3-benzoyl-4-nitrophenyl]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 174283981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).