N-carbamoyl-5-[1-[[(2S)-2-[[4-[(1H-imidazol-2-ylmethylamino)methyl]benzoyl]amino]pentanoyl]amino]ethyl]naphthalene-1-carboxamide

C31H35N7O4 — CID 90775878

IUPACN-carbamoyl-5-[1-[[(2S)-2-[[4-[(1H-imidazol-2-ylmethylamino)methyl]benzoyl]amino]pentanoyl]amino]ethyl]naphthalene-1-carboxamide
SMILESCCC[C@H](NC(=O)c1ccc(CNCc2ncc[nH]2)cc1)C(=O)NC(C)c1cccc2c(C(=O)NC(N)=O)cccc12
InChIInChI=1S/C31H35N7O4/c1-3-6-26(37-28(39)21-13-11-20(12-14-21)17-33-18-27-34-15-16-35-27)30(41)36-19(2)22-7-4-9-24-23(22)8-5-10-25(24)29(40)38-31(32)42/h4-5,7-16,19,26,33H,3,6,17-18H2,1-2H3,(H,34,35)(H,36,41)(H,37,39)(H3,32,38,40,42)/t19?,26-/m0/s1
InChIKeyBNJOUQBGHHOFML-SYCQMTRVSA-N
MW569.67 g/mol
LogP3.44
Rot. Bonds12

About N-carbamoyl-5-[1-[[(2S)-2-[[4-[(1H-imidazol-2-ylmethylamino)methyl]benzoyl]amino]pentanoyl]amino]ethyl]naphthalene-1-carboxamide

N-carbamoyl-5-[1-[[(2S)-2-[[4-[(1H-imidazol-2-ylmethylamino)methyl]benzoyl]amino]pentanoyl]amino]ethyl]naphthalene-1-carboxamide (PubChem CID 90775878) has the molecular formula C31H35N7O4 and a molecular weight of 569.67 g/mol. Its IUPAC name is N-carbamoyl-5-[1-[[(2S)-2-[[4-[(1H-imidazol-2-ylmethylamino)methyl]benzoyl]amino]pentanoyl]amino]ethyl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-carbamoyl-5-[1-[[(2S)-2-[[4-[(1H-imidazol-2-ylmethylamino)methyl]benzoyl]amino]pentanoyl]amino]ethyl]naphthalene-1-carboxamide
PubChem CID90775878
Molecular FormulaC31H35N7O4
Molecular Weight569.67 g/mol
Exact Mass569.28
IUPAC NameN-carbamoyl-5-[1-[[(2S)-2-[[4-[(1H-imidazol-2-ylmethylamino)methyl]benzoyl]amino]pentanoyl]amino]ethyl]naphthalene-1-carboxamide
SMILESCCC[C@H](NC(=O)c1ccc(CNCc2ncc[nH]2)cc1)C(=O)NC(C)c1cccc2c(C(=O)NC(N)=O)cccc12
InChIInChI=1S/C31H35N7O4/c1-3-6-26(37-28(39)21-13-11-20(12-14-21)17-33-18-27-34-15-16-35-27)30(41)36-19(2)22-7-4-9-24-23(22)8-5-10-25(24)29(40)38-31(32)42/h4-5,7-16,19,26,33H,3,6,17-18H2,1-2H3,(H,34,35)(H,36,41)(H,37,39)(H3,32,38,40,42)/t19?,26-/m0/s1
InChIKeyBNJOUQBGHHOFML-SYCQMTRVSA-N
XLogP3.44
TPSA171.10 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.67
LogP ≤ 53.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S)-5-(dibutylamino)-1-(1-naphthalen-1-ylethylamino)-1-oxopentan-2-yl]-4-[(1H-imidazol-2-ylmethylamino)methyl]benzamide
CID 10282421
4-[(1H-imidazol-2-ylmethylamino)methyl]-N-[(2S)-1-(1-naphthalen-1-ylethylamino)-1-oxo-5-(pentan-3-ylamino)pentan-2-yl]benzamide
CID 10144555
N-ethyl-4-[(1H-imidazol-2-ylmethylamino)methyl]benzamide
CID 119111097
(2S)-5-(diaminomethylideneamino)-2-[[4-[(1H-imidazol-2-ylmethylamino)methyl]benzoyl]amino]pentanoic acid
CID 90826145
tert-butyl N-(1H-imidazol-2-ylmethyl)-N-[[4-[[(2S)-5-[(2-methylphenyl)methylamino]-1-(1-naphthalen-1-ylethylamino)-1-oxopentan-2-yl]carbamoyl]phenyl]methyl]carbamate
CID 91019599
N-[(2S)-5-[cyclohexyl(methyl)amino]-1-(naphthalen-1-ylmethylamino)-1-oxopentan-2-yl]-4-[(1H-imidazol-2-ylmethylamino)methyl]benzamide
CID 10144893
4-[(1H-imidazol-2-ylmethylamino)methyl]-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)naphthalen-1-yl]ethyl]benzamide
CID 171792260
4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]-N-[4-[(1H-imidazol-2-ylmethylamino)methyl]phenyl]benzamide
CID 10435884
(2R)-2-[[4-(aminomethyl)benzoyl]amino]pentanoic acid
CID 113342255
(2R)-N-(aminomethyl)-2-[3-[4-[(1H-imidazol-2-ylmethylamino)methyl]phenyl]phenyl]-4-methylpentanamide
CID 71124643
N-[(2S)-5-(diaminomethylideneamino)-1-[[(1S)-1-naphthalen-1-ylethyl]amino]-1-oxopentan-2-yl]-4-[[(4-fluorophenyl)methyl-(2-pyridin-3-ylethyl)amino]methyl]benzamide
CID 70685912
N-[1-(2-bromophenyl)ethyl]-2-[(4-fluorophenyl)methylcarbamoylamino]pentanamide
CID 55503659

Frequently Asked Questions

What is the IUPAC name of N-carbamoyl-5-[1-[[(2S)-2-[[4-[(1H-imidazol-2-ylmethylamino)methyl]benzoyl]amino]pentanoyl]amino]ethyl]naphthalene-1-carboxamide?
The IUPAC name of N-carbamoyl-5-[1-[[(2S)-2-[[4-[(1H-imidazol-2-ylmethylamino)methyl]benzoyl]amino]pentanoyl]amino]ethyl]naphthalene-1-carboxamide (CID 90775878) is N-carbamoyl-5-[1-[[(2S)-2-[[4-[(1H-imidazol-2-ylmethylamino)methyl]benzoyl]amino]pentanoyl]amino]ethyl]naphthalene-1-carboxamide.
What is the SMILES notation for N-carbamoyl-5-[1-[[(2S)-2-[[4-[(1H-imidazol-2-ylmethylamino)methyl]benzoyl]amino]pentanoyl]amino]ethyl]naphthalene-1-carboxamide?
The canonical SMILES for N-carbamoyl-5-[1-[[(2S)-2-[[4-[(1H-imidazol-2-ylmethylamino)methyl]benzoyl]amino]pentanoyl]amino]ethyl]naphthalene-1-carboxamide is CCC[C@H](NC(=O)c1ccc(CNCc2ncc[nH]2)cc1)C(=O)NC(C)c1cccc2c(C(=O)NC(N)=O)cccc12.
What is the InChIKey of N-carbamoyl-5-[1-[[(2S)-2-[[4-[(1H-imidazol-2-ylmethylamino)methyl]benzoyl]amino]pentanoyl]amino]ethyl]naphthalene-1-carboxamide?
The InChIKey is BNJOUQBGHHOFML-SYCQMTRVSA-N. The full InChI is InChI=1S/C31H35N7O4/c1-3-6-26(37-28(39)21-13-11-20(12-14-21)17-33-18-27-34-15-16-35-27)30(41)36-19(2)22-7-4-9-24-23(22)8-5-10-25(24)29(40)38-31(32)42/h4-5,7-16,19,26,33H,3,6,17-18H2,1-2H3,(H,34,35)(H,36,41)(H,37,39)(H3,32,38,40,42)/t19?,26-/m0/s1.
What are the key properties of N-carbamoyl-5-[1-[[(2S)-2-[[4-[(1H-imidazol-2-ylmethylamino)methyl]benzoyl]amino]pentanoyl]amino]ethyl]naphthalene-1-carboxamide?
N-carbamoyl-5-[1-[[(2S)-2-[[4-[(1H-imidazol-2-ylmethylamino)methyl]benzoyl]amino]pentanoyl]amino]ethyl]naphthalene-1-carboxamide has a molecular weight of 569.67 g/mol, XLogP of 3.44, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamoyl-5-[1-[[(2S)-2-[[4-[(1H-imidazol-2-ylmethylamino)methyl]benzoyl]amino]pentanoyl]amino]ethyl]naphthalene-1-carboxamide is sourced from PubChem (CID 90775878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).