(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]pentanoyl]amino]pentanoic acid

C31H37N9O6 — CID 139413769

IUPAC(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]pentanoyl]amino]pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)C(=O)c1ccccc1NC(=O)c1ccc2ccccc2c1)C(=O)O
InChIInChI=1S/C31H37N9O6/c32-30(33)36-15-5-11-23(27(43)40-24(29(45)46)12-6-16-37-31(34)35)39-28(44)25(41)21-9-3-4-10-22(21)38-26(42)20-14-13-18-7-1-2-8-19(18)17-20/h1-4,7-10,13-14,17,23-24H,5-6,11-12,15-16H2,(H,38,42)(H,39,44)(H,40,43)(H,45,46)(H4,32,33,36)(H4,34,35,37)/t23-,24-/m0/s1
InChIKeyABKQQOGKWGKGIZ-ZEQRLZLVSA-N
MW631.69 g/mol
LogP0.44
Rot. Bonds16

About (2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]pentanoyl]amino]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]pentanoyl]amino]pentanoic acid (PubChem CID 139413769) has the molecular formula C31H37N9O6 and a molecular weight of 631.69 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]pentanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]pentanoyl]amino]pentanoic acid
PubChem CID139413769
Molecular FormulaC31H37N9O6
Molecular Weight631.69 g/mol
Exact Mass631.29
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]pentanoyl]amino]pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)C(=O)c1ccccc1NC(=O)c1ccc2ccccc2c1)C(=O)O
InChIInChI=1S/C31H37N9O6/c32-30(33)36-15-5-11-23(27(43)40-24(29(45)46)12-6-16-37-31(34)35)39-28(44)25(41)21-9-3-4-10-22(21)38-26(42)20-14-13-18-7-1-2-8-19(18)17-20/h1-4,7-10,13-14,17,23-24H,5-6,11-12,15-16H2,(H,38,42)(H,39,44)(H,40,43)(H,45,46)(H4,32,33,36)(H4,34,35,37)/t23-,24-/m0/s1
InChIKeyABKQQOGKWGKGIZ-ZEQRLZLVSA-N
XLogP0.44
TPSA270.47 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.69
LogP ≤ 50.44
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

(2S)-6-(diaminomethylideneamino)-2-[[2-[5-methyl-2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]hexanoic acid
CID 153425178
(2S)-6-(diaminomethylideneamino)-2-[[2-[5-fluoro-2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]hexanoic acid
CID 153425182
N-[2-[2-[1-(diaminomethylideneamino)propylamino]-2-oxoacetyl]phenyl]naphthalene-2-carboxamide
CID 139413723
methyl (2S)-6-amino-2-[[2-[2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]hexanoate;hydrochloride
CID 142340159
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 175731663
N-[2-[2-[3-(diaminomethylideneamino)propylamino]-2-oxoacetyl]-4-fluorophenyl]naphthalene-2-carboxamide;hydrochloride
CID 139413762
5-(diaminomethylideneamino)-2-(naphthalen-2-ylamino)pentanoic acid
CID 174579623
N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1H-indole-6-carboxamide
CID 71457908
(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]propanoic acid
CID 175747779
N-[4-chloro-2-[2-[1-(diaminomethylideneamino)propylamino]-2-oxoacetyl]phenyl]naphthalene-2-carboxamide
CID 139413781
benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 67601662
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]pentanoic acid
CID 10359590

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]pentanoyl]amino]pentanoic acid?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]pentanoyl]amino]pentanoic acid (CID 139413769) is (2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]pentanoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]pentanoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]pentanoyl]amino]pentanoic acid is NC(N)=NCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)C(=O)c1ccccc1NC(=O)c1ccc2ccccc2c1)C(=O)O.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]pentanoyl]amino]pentanoic acid?
The InChIKey is ABKQQOGKWGKGIZ-ZEQRLZLVSA-N. The full InChI is InChI=1S/C31H37N9O6/c32-30(33)36-15-5-11-23(27(43)40-24(29(45)46)12-6-16-37-31(34)35)39-28(44)25(41)21-9-3-4-10-22(21)38-26(42)20-14-13-18-7-1-2-8-19(18)17-20/h1-4,7-10,13-14,17,23-24H,5-6,11-12,15-16H2,(H,38,42)(H,39,44)(H,40,43)(H,45,46)(H4,32,33,36)(H4,34,35,37)/t23-,24-/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]pentanoyl]amino]pentanoic acid?
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]pentanoyl]amino]pentanoic acid has a molecular weight of 631.69 g/mol, XLogP of 0.44, 16 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]pentanoyl]amino]pentanoic acid is sourced from PubChem (CID 139413769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).