N-[2-[[(2S)-1-[[(2S)-2-(cyclohexanecarbonylamino)-2-phenylethyl]-methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]ethyl]naphthalene-2-carboxamide

C35H47N7O3 — CID 89149094

IUPACN-[2-[[(2S)-1-[[(2S)-2-(cyclohexanecarbonylamino)-2-phenylethyl]-methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]ethyl]naphthalene-2-carboxamide
SMILESCN(C[C@@H](NC(=O)C1CCCCC1)c1ccccc1)C(=O)[C@H](CCCN=C(N)N)NCCNC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C35H47N7O3/c1-42(24-31(26-12-4-2-5-13-26)41-33(44)27-14-6-3-7-15-27)34(45)30(17-10-20-40-35(36)37)38-21-22-39-32(43)29-19-18-25-11-8-9-16-28(25)23-29/h2,4-5,8-9,11-13,16,18-19,23,27,30-31,38H,3,6-7,10,14-15,17,20-22,24H2,1H3,(H,39,43)(H,41,44)(H4,36,37,40)/t30-,31+/m0/s1
InChIKeyWVRAQOGGSAELKD-IOWSJCHKSA-N
MW613.81 g/mol
LogP3.48
Rot. Bonds15

About N-[2-[[(2S)-1-[[(2S)-2-(cyclohexanecarbonylamino)-2-phenylethyl]-methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]ethyl]naphthalene-2-carboxamide

N-[2-[[(2S)-1-[[(2S)-2-(cyclohexanecarbonylamino)-2-phenylethyl]-methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]ethyl]naphthalene-2-carboxamide (PubChem CID 89149094) has the molecular formula C35H47N7O3 and a molecular weight of 613.81 g/mol. Its IUPAC name is N-[2-[[(2S)-1-[[(2S)-2-(cyclohexanecarbonylamino)-2-phenylethyl]-methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]ethyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[(2S)-1-[[(2S)-2-(cyclohexanecarbonylamino)-2-phenylethyl]-methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]ethyl]naphthalene-2-carboxamide
PubChem CID89149094
Molecular FormulaC35H47N7O3
Molecular Weight613.81 g/mol
Exact Mass613.37
IUPAC NameN-[2-[[(2S)-1-[[(2S)-2-(cyclohexanecarbonylamino)-2-phenylethyl]-methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]ethyl]naphthalene-2-carboxamide
SMILESCN(C[C@@H](NC(=O)C1CCCCC1)c1ccccc1)C(=O)[C@H](CCCN=C(N)N)NCCNC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C35H47N7O3/c1-42(24-31(26-12-4-2-5-13-26)41-33(44)27-14-6-3-7-15-27)34(45)30(17-10-20-40-35(36)37)38-21-22-39-32(43)29-19-18-25-11-8-9-16-28(25)23-29/h2,4-5,8-9,11-13,16,18-19,23,27,30-31,38H,3,6-7,10,14-15,17,20-22,24H2,1H3,(H,39,43)(H,41,44)(H4,36,37,40)/t30-,31+/m0/s1
InChIKeyWVRAQOGGSAELKD-IOWSJCHKSA-N
XLogP3.48
TPSA154.94 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.81
LogP ≤ 53.48
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'}

Analyze N-[2-[[(2S)-1-[[(2S)-2-(cyclohexanecarbonylamino)-2-phenylethyl]-methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]ethyl]naphthalene-2-carboxamide with MolForge

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Related Compounds

N-[2-[[(2S)-5-(cyclohexylamino)-1-(2,2-diphenylethylamino)-1-oxopentan-2-yl]amino]ethyl]naphthalene-2-carboxamide
CID 70854351
N-[[(3S,5S)-1-[(2S)-2-(cyclobutanecarbonylamino)-2-phenylethyl]-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(3-piperidin-1-ylpropyl)-1,4-diazepan-5-yl]methyl]benzamide;N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(3-piperidin-1-ylpropyl)-1,4-diazepan-5-yl]methyl]-3,4-dimethylbenzamide
CID 160525525
N-[[(3R,5R)-1-(2-acetamido-2-phenylethyl)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
CID 127054127
N-[(2S)-1-(cyclooctylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide
CID 10643949
N-[(2S)-1-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-benzoylpiperidine-4-carboxamide
CID 11685697
5-(diaminomethylideneamino)-2-(naphthalen-2-ylamino)pentanoic acid
CID 174579623
6-chloro-N-[2-[[(2S)-1-[ethyl-[(2S)-2-phenylbutyl]amino]-1-oxo-4-piperidin-1-ylbutan-2-yl]amino]ethyl]naphthalene-2-carboxamide
CID 70853439
N-[3-[[(1R)-4-hydroxy-1-phenylbutyl]amino]-3-oxopropyl]naphthalene-2-carboxamide
CID 97247817
2-methyl-4-(naphthalene-2-carbonylamino)butanoic acid
CID 80538465
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]pentanoyl]amino]pentanoic acid
CID 139413769
N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1,1-dihydroxypentan-2-yl]cyclopentanecarboxamide
CID 139592062
(3S)-4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[1-(2-naphthalen-2-yl-2-oxoethyl)piperidine-4-carbonyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid
CID 72706282

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-1-[[(2S)-2-(cyclohexanecarbonylamino)-2-phenylethyl]-methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]ethyl]naphthalene-2-carboxamide?
The IUPAC name of N-[2-[[(2S)-1-[[(2S)-2-(cyclohexanecarbonylamino)-2-phenylethyl]-methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]ethyl]naphthalene-2-carboxamide (CID 89149094) is N-[2-[[(2S)-1-[[(2S)-2-(cyclohexanecarbonylamino)-2-phenylethyl]-methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]ethyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[2-[[(2S)-1-[[(2S)-2-(cyclohexanecarbonylamino)-2-phenylethyl]-methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]ethyl]naphthalene-2-carboxamide?
The canonical SMILES for N-[2-[[(2S)-1-[[(2S)-2-(cyclohexanecarbonylamino)-2-phenylethyl]-methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]ethyl]naphthalene-2-carboxamide is CN(C[C@@H](NC(=O)C1CCCCC1)c1ccccc1)C(=O)[C@H](CCCN=C(N)N)NCCNC(=O)c1ccc2ccccc2c1.
What is the InChIKey of N-[2-[[(2S)-1-[[(2S)-2-(cyclohexanecarbonylamino)-2-phenylethyl]-methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]ethyl]naphthalene-2-carboxamide?
The InChIKey is WVRAQOGGSAELKD-IOWSJCHKSA-N. The full InChI is InChI=1S/C35H47N7O3/c1-42(24-31(26-12-4-2-5-13-26)41-33(44)27-14-6-3-7-15-27)34(45)30(17-10-20-40-35(36)37)38-21-22-39-32(43)29-19-18-25-11-8-9-16-28(25)23-29/h2,4-5,8-9,11-13,16,18-19,23,27,30-31,38H,3,6-7,10,14-15,17,20-22,24H2,1H3,(H,39,43)(H,41,44)(H4,36,37,40)/t30-,31+/m0/s1.
What are the key properties of N-[2-[[(2S)-1-[[(2S)-2-(cyclohexanecarbonylamino)-2-phenylethyl]-methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]ethyl]naphthalene-2-carboxamide?
N-[2-[[(2S)-1-[[(2S)-2-(cyclohexanecarbonylamino)-2-phenylethyl]-methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]ethyl]naphthalene-2-carboxamide has a molecular weight of 613.81 g/mol, XLogP of 3.48, 15 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S)-1-[[(2S)-2-(cyclohexanecarbonylamino)-2-phenylethyl]-methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]ethyl]naphthalene-2-carboxamide is sourced from PubChem (CID 89149094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).