benzyl N-[(2S)-1-[[(3S)-1,2-dioxo-1-(pyridin-4-ylmethylamino)pentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C25H32N4O5 — CID 10479751

IUPACbenzyl N-[(2S)-1-[[(3S)-1,2-dioxo-1-(pyridin-4-ylmethylamino)pentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1ccncc1
InChIInChI=1S/C25H32N4O5/c1-4-20(22(30)24(32)27-15-18-10-12-26-13-11-18)28-23(31)21(14-17(2)3)29-25(33)34-16-19-8-6-5-7-9-19/h5-13,17,20-21H,4,14-16H2,1-3H3,(H,27,32)(H,28,31)(H,29,33)/t20-,21-/m0/s1
InChIKeyOVROCRRDOHIOQB-SFTDATJTSA-N
MW468.55 g/mol
LogP2.50
Rot. Bonds12

About benzyl N-[(2S)-1-[[(3S)-1,2-dioxo-1-(pyridin-4-ylmethylamino)pentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-[[(3S)-1,2-dioxo-1-(pyridin-4-ylmethylamino)pentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 10479751) has the molecular formula C25H32N4O5 and a molecular weight of 468.55 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(3S)-1,2-dioxo-1-(pyridin-4-ylmethylamino)pentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(3S)-1,2-dioxo-1-(pyridin-4-ylmethylamino)pentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID10479751
Molecular FormulaC25H32N4O5
Molecular Weight468.55 g/mol
Exact Mass468.24
IUPAC Namebenzyl N-[(2S)-1-[[(3S)-1,2-dioxo-1-(pyridin-4-ylmethylamino)pentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1ccncc1
InChIInChI=1S/C25H32N4O5/c1-4-20(22(30)24(32)27-15-18-10-12-26-13-11-18)28-23(31)21(14-17(2)3)29-25(33)34-16-19-8-6-5-7-9-19/h5-13,17,20-21H,4,14-16H2,1-3H3,(H,27,32)(H,28,31)(H,29,33)/t20-,21-/m0/s1
InChIKeyOVROCRRDOHIOQB-SFTDATJTSA-N
XLogP2.50
TPSA126.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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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
benzyl N-[(2S)-1-[[(3S)-1-[2-(4-methoxyphenyl)ethylamino]-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10346284
benzyl N-[(2S)-1-[[1,2-dioxo-1-(oxolan-2-ylmethylamino)pentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10528003
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CID 167427951
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CID 10858403
benzyl N-[(2S)-1-[[(3S)-1-[(2-hydroxy-2-phenylethyl)amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10391650
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
benzyl N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]carbamate
CID 87040217
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxobutan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 59117854
(2R)-4-methyl-2-[[3-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-2-oxopentanoyl]amino]pentanoic acid
CID 11801291
benzyl N-[(2S)-1-[[1-[(5-hydroxy-1,3,3-trimethylcyclohexyl)methylamino]-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10697540

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(3S)-1,2-dioxo-1-(pyridin-4-ylmethylamino)pentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of 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) is benzyl N-[(2S)-1-[[(3S)-1,2-dioxo-1-(pyridin-4-ylmethylamino)pentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(3S)-1,2-dioxo-1-(pyridin-4-ylmethylamino)pentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(3S)-1,2-dioxo-1-(pyridin-4-ylmethylamino)pentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1ccncc1.
What is the InChIKey of benzyl N-[(2S)-1-[[(3S)-1,2-dioxo-1-(pyridin-4-ylmethylamino)pentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is OVROCRRDOHIOQB-SFTDATJTSA-N. The full InChI is InChI=1S/C25H32N4O5/c1-4-20(22(30)24(32)27-15-18-10-12-26-13-11-18)28-23(31)21(14-17(2)3)29-25(33)34-16-19-8-6-5-7-9-19/h5-13,17,20-21H,4,14-16H2,1-3H3,(H,27,32)(H,28,31)(H,29,33)/t20-,21-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(3S)-1,2-dioxo-1-(pyridin-4-ylmethylamino)pentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(3S)-1,2-dioxo-1-(pyridin-4-ylmethylamino)pentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 468.55 g/mol, XLogP of 2.50, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(3S)-1,2-dioxo-1-(pyridin-4-ylmethylamino)pentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 10479751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).