N-[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanoyl]-4-hydroxybenzamide

C27H29N5O4 — CID 67994458

IUPACN-[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanoyl]-4-hydroxybenzamide
SMILESNC(N)=NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NC(=O)c1ccc(O)cc1
InChIInChI=1S/C27H29N5O4/c28-27(29)30-17-7-12-22(25(35)32-24(34)20-13-15-21(33)16-14-20)31-26(36)23(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,13-16,22-23,33H,7,12,17H2,(H,31,36)(H4,28,29,30)(H,32,34,35)/t22-/m1/s1
InChIKeyICYHQPGKWGYDSR-JOCHJYFZSA-N
MW487.56 g/mol
LogP2.02
Rot. Bonds10

About N-[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanoyl]-4-hydroxybenzamide

N-[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanoyl]-4-hydroxybenzamide (PubChem CID 67994458) has the molecular formula C27H29N5O4 and a molecular weight of 487.56 g/mol. Its IUPAC name is N-[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanoyl]-4-hydroxybenzamide.

Molecular Properties

Compound NameN-[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanoyl]-4-hydroxybenzamide
PubChem CID67994458
Molecular FormulaC27H29N5O4
Molecular Weight487.56 g/mol
Exact Mass487.22
IUPAC NameN-[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanoyl]-4-hydroxybenzamide
SMILESNC(N)=NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NC(=O)c1ccc(O)cc1
InChIInChI=1S/C27H29N5O4/c28-27(29)30-17-7-12-22(25(35)32-24(34)20-13-15-21(33)16-14-20)31-26(36)23(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,13-16,22-23,33H,7,12,17H2,(H,31,36)(H4,28,29,30)(H,32,34,35)/t22-/m1/s1
InChIKeyICYHQPGKWGYDSR-JOCHJYFZSA-N
XLogP2.02
TPSA159.90 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 52.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide
CID 18357243
(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]-N-[(1S)-1-phenylethyl]pentanamide
CID 102509163
2-[[(2S)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanoyl]amino]acetic acid
CID 54005681
(2R)-5-(diaminomethylideneamino)-N-[(2,6-dichloro-4-hydroxyphenyl)methyl]-2-[(2,2-diphenylacetyl)amino]pentanamide
CID 175613933
(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]-N-(2-phenylpropan-2-yl)pentanamide
CID 70140862
(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]-N-(2-phenylpropan-2-yl)pentanamide;hydrochloride
CID 141009397
(2S)-5-(diaminomethylideneamino)-N-(2,2-diphenylacetyl)-2-(2,2-diphenylethylamino)pentanamide
CID 54186438
N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide
CID 127039494
(2R)-5-[[amino-[2-[(2,2-diphenylacetyl)amino]ethylcarbamoylamino]methylidene]amino]-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide
CID 162648914
methyl N-[N'-[(4R)-4-[(2,2-diphenylacetyl)amino]-5-[(4-hydroxyphenyl)methylamino]-5-oxopentyl]carbamimidoyl]carbamate
CID 15338882
N-[(2S)-2-benzamido-5-(diaminomethylideneamino)pentanoyl]naphthalene-1-carboxamide
CID 67153684
(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]-N-[(4-sulfamoylphenyl)methyl]pentanamide
CID 69129765

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanoyl]-4-hydroxybenzamide?
The IUPAC name of N-[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanoyl]-4-hydroxybenzamide (CID 67994458) is N-[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanoyl]-4-hydroxybenzamide.
What is the SMILES notation for N-[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanoyl]-4-hydroxybenzamide?
The canonical SMILES for N-[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanoyl]-4-hydroxybenzamide is NC(N)=NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NC(=O)c1ccc(O)cc1.
What is the InChIKey of N-[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanoyl]-4-hydroxybenzamide?
The InChIKey is ICYHQPGKWGYDSR-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H29N5O4/c28-27(29)30-17-7-12-22(25(35)32-24(34)20-13-15-21(33)16-14-20)31-26(36)23(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,13-16,22-23,33H,7,12,17H2,(H,31,36)(H4,28,29,30)(H,32,34,35)/t22-/m1/s1.
What are the key properties of N-[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanoyl]-4-hydroxybenzamide?
N-[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanoyl]-4-hydroxybenzamide has a molecular weight of 487.56 g/mol, XLogP of 2.02, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanoyl]-4-hydroxybenzamide is sourced from PubChem (CID 67994458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).