(2S)-6-(diaminomethylideneamino)-2-[[2-[5-methyl-2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]hexanoic acid

C27H29N5O5 — CID 153425178

IUPAC(2S)-6-(diaminomethylideneamino)-2-[[2-[5-methyl-2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]hexanoic acid
SMILESCc1ccc(NC(=O)c2ccc3ccccc3c2)c(C(=O)C(=O)N[C@@H](CCCCN=C(N)N)C(=O)O)c1
InChIInChI=1S/C27H29N5O5/c1-16-9-12-21(31-24(34)19-11-10-17-6-2-3-7-18(17)15-19)20(14-16)23(33)25(35)32-22(26(36)37)8-4-5-13-30-27(28)29/h2-3,6-7,9-12,14-15,22H,4-5,8,13H2,1H3,(H,31,34)(H,32,35)(H,36,37)(H4,28,29,30)/t22-/m0/s1
InChIKeyAAKZCPQQUKMGTR-QFIPXVFZSA-N
MW503.56 g/mol
LogP2.60
Rot. Bonds11

About (2S)-6-(diaminomethylideneamino)-2-[[2-[5-methyl-2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]hexanoic acid

(2S)-6-(diaminomethylideneamino)-2-[[2-[5-methyl-2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]hexanoic acid (PubChem CID 153425178) has the molecular formula C27H29N5O5 and a molecular weight of 503.56 g/mol. Its IUPAC name is (2S)-6-(diaminomethylideneamino)-2-[[2-[5-methyl-2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-(diaminomethylideneamino)-2-[[2-[5-methyl-2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]hexanoic acid
PubChem CID153425178
Molecular FormulaC27H29N5O5
Molecular Weight503.56 g/mol
Exact Mass503.22
IUPAC Name(2S)-6-(diaminomethylideneamino)-2-[[2-[5-methyl-2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]hexanoic acid
SMILESCc1ccc(NC(=O)c2ccc3ccccc3c2)c(C(=O)C(=O)N[C@@H](CCCCN=C(N)N)C(=O)O)c1
InChIInChI=1S/C27H29N5O5/c1-16-9-12-21(31-24(34)19-11-10-17-6-2-3-7-18(17)15-19)20(14-16)23(33)25(35)32-22(26(36)37)8-4-5-13-30-27(28)29/h2-3,6-7,9-12,14-15,22H,4-5,8,13H2,1H3,(H,31,34)(H,32,35)(H,36,37)(H4,28,29,30)/t22-/m0/s1
InChIKeyAAKZCPQQUKMGTR-QFIPXVFZSA-N
XLogP2.60
TPSA176.97 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.56
LogP ≤ 52.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S)-6-(diaminomethylideneamino)-2-[[2-[5-methyl-2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-6-(diaminomethylideneamino)-2-[[2-[5-fluoro-2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]hexanoic acid
CID 153425182
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]pentanoyl]amino]pentanoic acid
CID 139413769
N-[2-[2-[3-(diaminomethylideneamino)propylamino]-2-oxoacetyl]-4-fluorophenyl]naphthalene-2-carboxamide;hydrochloride
CID 139413762
methyl (2S)-6-amino-2-[[2-[2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]hexanoate;hydrochloride
CID 142340159
N-[4-chloro-2-[2-[1-(diaminomethylideneamino)propylamino]-2-oxoacetyl]phenyl]naphthalene-2-carboxamide
CID 139413781
N-[2-[2-[1-(diaminomethylideneamino)propylamino]-2-oxoacetyl]phenyl]naphthalene-2-carboxamide
CID 139413723
N-[4-bromo-2-[2-[1-(diaminomethylideneamino)propylamino]-2-oxoacetyl]phenyl]naphthalene-2-carboxamide;hydrochloride
CID 139413728
N-[4-chloro-2-[2-[1-(diaminomethylideneamino)propylamino]-2-oxoacetyl]phenyl]naphthalene-2-carboxamide;hydrochloride
CID 139413780
N-(2-amino-5-methylphenyl)naphthalene-2-carboxamide
CID 115912255
5-(diaminomethylideneamino)-2-(naphthalen-2-ylamino)pentanoic acid
CID 174579623
N-[2-[2-(3-aminopropylamino)-2-oxoacetyl]-4-chlorophenyl]naphthalene-2-carboxamide;hydrochloride
CID 139413786
(2S)-5-(diaminomethylideneamino)-2-[[5-[naphthalen-2-yl(phenyl)methyl]thiophene-2-carbonyl]amino]pentanoic acid
CID 155525092

Frequently Asked Questions

What is the IUPAC name of (2S)-6-(diaminomethylideneamino)-2-[[2-[5-methyl-2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-(diaminomethylideneamino)-2-[[2-[5-methyl-2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]hexanoic acid (CID 153425178) is (2S)-6-(diaminomethylideneamino)-2-[[2-[5-methyl-2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-(diaminomethylideneamino)-2-[[2-[5-methyl-2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-(diaminomethylideneamino)-2-[[2-[5-methyl-2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]hexanoic acid is Cc1ccc(NC(=O)c2ccc3ccccc3c2)c(C(=O)C(=O)N[C@@H](CCCCN=C(N)N)C(=O)O)c1.
What is the InChIKey of (2S)-6-(diaminomethylideneamino)-2-[[2-[5-methyl-2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]hexanoic acid?
The InChIKey is AAKZCPQQUKMGTR-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H29N5O5/c1-16-9-12-21(31-24(34)19-11-10-17-6-2-3-7-18(17)15-19)20(14-16)23(33)25(35)32-22(26(36)37)8-4-5-13-30-27(28)29/h2-3,6-7,9-12,14-15,22H,4-5,8,13H2,1H3,(H,31,34)(H,32,35)(H,36,37)(H4,28,29,30)/t22-/m0/s1.
What are the key properties of (2S)-6-(diaminomethylideneamino)-2-[[2-[5-methyl-2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]hexanoic acid?
(2S)-6-(diaminomethylideneamino)-2-[[2-[5-methyl-2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]hexanoic acid has a molecular weight of 503.56 g/mol, XLogP of 2.60, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-(diaminomethylideneamino)-2-[[2-[5-methyl-2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]hexanoic acid is sourced from PubChem (CID 153425178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).