benzyl N-[(2R)-4-amino-1-[[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate

C19H28N4O5 — CID 7224871

IUPACbenzyl N-[(2R)-4-amino-1-[[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
SMILESCNC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H28N4O5/c1-12(2)9-14(17(25)21-3)22-18(26)15(10-16(20)24)23-19(27)28-11-13-7-5-4-6-8-13/h4-8,12,14-15H,9-11H2,1-3H3,(H2,20,24)(H,21,25)(H,22,26)(H,23,27)/t14-,15-/m1/s1
InChIKeyRMNTUGHMUXGRTR-HUUCEWRRSA-N
MW392.46 g/mol
LogP0.43
Rot. Bonds10

About benzyl N-[(2R)-4-amino-1-[[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate

benzyl N-[(2R)-4-amino-1-[[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 7224871) has the molecular formula C19H28N4O5 and a molecular weight of 392.46 g/mol. Its IUPAC name is benzyl N-[(2R)-4-amino-1-[[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-4-amino-1-[[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
PubChem CID7224871
Molecular FormulaC19H28N4O5
Molecular Weight392.46 g/mol
Exact Mass392.21
IUPAC Namebenzyl N-[(2R)-4-amino-1-[[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
SMILESCNC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H28N4O5/c1-12(2)9-14(17(25)21-3)22-18(26)15(10-16(20)24)23-19(27)28-11-13-7-5-4-6-8-13/h4-8,12,14-15H,9-11H2,1-3H3,(H2,20,24)(H,21,25)(H,22,26)(H,23,27)/t14-,15-/m1/s1
InChIKeyRMNTUGHMUXGRTR-HUUCEWRRSA-N
XLogP0.43
TPSA139.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 50.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14506335
benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-hydroxy-5-methyl-2-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 67703494
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 6992475
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanedioic acid
CID 102001257
4-methyl-2-[2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoylamino]pentanoic acid
CID 70145371
methyl 3-hydroxy-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 4100748
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-fluoro-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 102330816
benzyl N-(1-amino-5-methyl-1-oxohexan-3-yl)carbamate
CID 67715838
benzyl N-[1-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 4681743
benzyl N-[(2S)-1-[[(2S)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 131713861

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-4-amino-1-[[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R)-4-amino-1-[[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate (CID 7224871) is benzyl N-[(2R)-4-amino-1-[[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-4-amino-1-[[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R)-4-amino-1-[[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate is CNC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2R)-4-amino-1-[[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate?
The InChIKey is RMNTUGHMUXGRTR-HUUCEWRRSA-N. The full InChI is InChI=1S/C19H28N4O5/c1-12(2)9-14(17(25)21-3)22-18(26)15(10-16(20)24)23-19(27)28-11-13-7-5-4-6-8-13/h4-8,12,14-15H,9-11H2,1-3H3,(H2,20,24)(H,21,25)(H,22,26)(H,23,27)/t14-,15-/m1/s1.
What are the key properties of benzyl N-[(2R)-4-amino-1-[[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate?
benzyl N-[(2R)-4-amino-1-[[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 392.46 g/mol, XLogP of 0.43, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-4-amino-1-[[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 7224871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).