(2S)-2-(benzylcarbamoylamino)-4-methyl-N-[1-[(1-methylbenzimidazol-5-yl)methylamino]-1,2-dioxopentan-3-yl]pentanamide

C28H36N6O4 — CID 166709412

IUPAC(2S)-2-(benzylcarbamoylamino)-4-methyl-N-[1-[(1-methylbenzimidazol-5-yl)methylamino]-1,2-dioxopentan-3-yl]pentanamide
SMILESCCC(NC(=O)[C@H](CC(C)C)NC(=O)NCc1ccccc1)C(=O)C(=O)NCc1ccc2c(c1)ncn2C
InChIInChI=1S/C28H36N6O4/c1-5-21(25(35)27(37)29-16-20-11-12-24-22(14-20)31-17-34(24)4)32-26(36)23(13-18(2)3)33-28(38)30-15-19-9-7-6-8-10-19/h6-12,14,17-18,21,23H,5,13,15-16H2,1-4H3,(H,29,37)(H,32,36)(H2,30,33,38)/t21?,23-/m0/s1
InChIKeyPZWCOIVPDXWZPO-YANBTOMASA-N
MW520.63 g/mol
LogP2.57
Rot. Bonds12

About (2S)-2-(benzylcarbamoylamino)-4-methyl-N-[1-[(1-methylbenzimidazol-5-yl)methylamino]-1,2-dioxopentan-3-yl]pentanamide

(2S)-2-(benzylcarbamoylamino)-4-methyl-N-[1-[(1-methylbenzimidazol-5-yl)methylamino]-1,2-dioxopentan-3-yl]pentanamide (PubChem CID 166709412) has the molecular formula C28H36N6O4 and a molecular weight of 520.63 g/mol. Its IUPAC name is (2S)-2-(benzylcarbamoylamino)-4-methyl-N-[1-[(1-methylbenzimidazol-5-yl)methylamino]-1,2-dioxopentan-3-yl]pentanamide.

Molecular Properties

Compound Name(2S)-2-(benzylcarbamoylamino)-4-methyl-N-[1-[(1-methylbenzimidazol-5-yl)methylamino]-1,2-dioxopentan-3-yl]pentanamide
PubChem CID166709412
Molecular FormulaC28H36N6O4
Molecular Weight520.63 g/mol
Exact Mass520.28
IUPAC Name(2S)-2-(benzylcarbamoylamino)-4-methyl-N-[1-[(1-methylbenzimidazol-5-yl)methylamino]-1,2-dioxopentan-3-yl]pentanamide
SMILESCCC(NC(=O)[C@H](CC(C)C)NC(=O)NCc1ccccc1)C(=O)C(=O)NCc1ccc2c(c1)ncn2C
InChIInChI=1S/C28H36N6O4/c1-5-21(25(35)27(37)29-16-20-11-12-24-22(14-20)31-17-34(24)4)32-26(36)23(13-18(2)3)33-28(38)30-15-19-9-7-6-8-10-19/h6-12,14,17-18,21,23H,5,13,15-16H2,1-4H3,(H,29,37)(H,32,36)(H2,30,33,38)/t21?,23-/m0/s1
InChIKeyPZWCOIVPDXWZPO-YANBTOMASA-N
XLogP2.57
TPSA134.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(benzylcarbamoylamino)-N-[1,2-dioxo-1-[(4-phenylphenyl)methylamino]pentan-3-yl]-4-methylpentanamide
CID 167427951
(2S)-2-(benzylcarbamoylamino)-N-[(3S)-1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide
CID 156831751
(2S)-2-(benzylcarbamoylamino)-N-[1-[(2-bromophenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide
CID 166709313
2-(benzylcarbamoylamino)-4-methyl-N-[1-[(2-nitrophenyl)methylamino]-1,2-dioxopentan-3-yl]pentanamide
CID 166709312
2-(benzylcarbamoylamino)-4-methyl-N-(2-oxopentan-3-yl)pentanamide
CID 166719691
benzyl N-[(2S)-1-[[(3S)-1,2-dioxo-1-(pyridin-4-ylmethylamino)pentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10479751
2-[(3,4-dichlorophenyl)methylcarbamoylamino]-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide
CID 166709331
(2S)-2-[(3,4-dichlorophenyl)methylcarbamoylamino]-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide
CID 166709330
(2S)-2-(benzylcarbamoylamino)-N-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-1,2-dioxopentan-3-yl]-4-methylpentanamide
CID 166709297
benzyl N-[(2S)-1-[[(3S)-1-(isoquinolin-1-ylmethylamino)-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10029599
benzyl N-[(2S)-1-[[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10578062
N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methyl-2-(pyridin-3-ylcarbamoylamino)pentanamide
CID 166709308

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzylcarbamoylamino)-4-methyl-N-[1-[(1-methylbenzimidazol-5-yl)methylamino]-1,2-dioxopentan-3-yl]pentanamide?
The IUPAC name of (2S)-2-(benzylcarbamoylamino)-4-methyl-N-[1-[(1-methylbenzimidazol-5-yl)methylamino]-1,2-dioxopentan-3-yl]pentanamide (CID 166709412) is (2S)-2-(benzylcarbamoylamino)-4-methyl-N-[1-[(1-methylbenzimidazol-5-yl)methylamino]-1,2-dioxopentan-3-yl]pentanamide.
What is the SMILES notation for (2S)-2-(benzylcarbamoylamino)-4-methyl-N-[1-[(1-methylbenzimidazol-5-yl)methylamino]-1,2-dioxopentan-3-yl]pentanamide?
The canonical SMILES for (2S)-2-(benzylcarbamoylamino)-4-methyl-N-[1-[(1-methylbenzimidazol-5-yl)methylamino]-1,2-dioxopentan-3-yl]pentanamide is CCC(NC(=O)[C@H](CC(C)C)NC(=O)NCc1ccccc1)C(=O)C(=O)NCc1ccc2c(c1)ncn2C.
What is the InChIKey of (2S)-2-(benzylcarbamoylamino)-4-methyl-N-[1-[(1-methylbenzimidazol-5-yl)methylamino]-1,2-dioxopentan-3-yl]pentanamide?
The InChIKey is PZWCOIVPDXWZPO-YANBTOMASA-N. The full InChI is InChI=1S/C28H36N6O4/c1-5-21(25(35)27(37)29-16-20-11-12-24-22(14-20)31-17-34(24)4)32-26(36)23(13-18(2)3)33-28(38)30-15-19-9-7-6-8-10-19/h6-12,14,17-18,21,23H,5,13,15-16H2,1-4H3,(H,29,37)(H,32,36)(H2,30,33,38)/t21?,23-/m0/s1.
What are the key properties of (2S)-2-(benzylcarbamoylamino)-4-methyl-N-[1-[(1-methylbenzimidazol-5-yl)methylamino]-1,2-dioxopentan-3-yl]pentanamide?
(2S)-2-(benzylcarbamoylamino)-4-methyl-N-[1-[(1-methylbenzimidazol-5-yl)methylamino]-1,2-dioxopentan-3-yl]pentanamide has a molecular weight of 520.63 g/mol, XLogP of 2.57, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzylcarbamoylamino)-4-methyl-N-[1-[(1-methylbenzimidazol-5-yl)methylamino]-1,2-dioxopentan-3-yl]pentanamide is sourced from PubChem (CID 166709412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).