benzyl N-[(2S)-1-[(3-amino-3-oxo-1-piperidin-1-ylprop-1-en-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate

C22H32N4O4 — CID 90772429

IUPACbenzyl N-[(2S)-1-[(3-amino-3-oxo-1-piperidin-1-ylprop-1-en-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(=CN1CCCCC1)C(N)=O
InChIInChI=1S/C22H32N4O4/c1-16(2)13-18(25-22(29)30-15-17-9-5-3-6-10-17)21(28)24-19(20(23)27)14-26-11-7-4-8-12-26/h3,5-6,9-10,14,16,18H,4,7-8,11-13,15H2,1-2H3,(H2,23,27)(H,24,28)(H,25,29)/t18-/m0/s1
InChIKeyGWHBBZMXXVLXEZ-SFHVURJKSA-N
MW416.52 g/mol
LogP2.26
Rot. Bonds9

About benzyl N-[(2S)-1-[(3-amino-3-oxo-1-piperidin-1-ylprop-1-en-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-[(3-amino-3-oxo-1-piperidin-1-ylprop-1-en-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 90772429) has the molecular formula C22H32N4O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[(3-amino-3-oxo-1-piperidin-1-ylprop-1-en-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[(3-amino-3-oxo-1-piperidin-1-ylprop-1-en-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID90772429
Molecular FormulaC22H32N4O4
Molecular Weight416.52 g/mol
Exact Mass416.24
IUPAC Namebenzyl N-[(2S)-1-[(3-amino-3-oxo-1-piperidin-1-ylprop-1-en-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(=CN1CCCCC1)C(N)=O
InChIInChI=1S/C22H32N4O4/c1-16(2)13-18(25-22(29)30-15-17-9-5-3-6-10-17)21(28)24-19(20(23)27)14-26-11-7-4-8-12-26/h3,5-6,9-10,14,16,18H,4,7-8,11-13,15H2,1-2H3,(H2,23,27)(H,24,28)(H,25,29)/t18-/m0/s1
InChIKeyGWHBBZMXXVLXEZ-SFHVURJKSA-N
XLogP2.26
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

benzyl N-[4-methyl-1-[[(E)-1-morpholin-4-yl-3-oxo-3-phenylprop-1-en-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 142042363
benzyl N-[(2S)-1-[[(Z)-1-acetamido-3-amino-3-oxoprop-1-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 59101235
methyl (E)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pent-2-enoate
CID 102292600
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14506335
benzyl N-[1-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 4681743
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-2-[(4-methyl-1-oxopentan-2-yl)amino]pentanoyl]amino]-1-oxopentan-2-yl]carbamate
CID 73014185
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 6992475
methyl 3-hydroxy-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 4100748
benzyl N-[4-methyl-1-oxo-1-(propylamino)pentan-2-yl]carbamate
CID 175450734
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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[(3-amino-3-oxo-1-piperidin-1-ylprop-1-en-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[(3-amino-3-oxo-1-piperidin-1-ylprop-1-en-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 90772429) is benzyl N-[(2S)-1-[(3-amino-3-oxo-1-piperidin-1-ylprop-1-en-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[(3-amino-3-oxo-1-piperidin-1-ylprop-1-en-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[(3-amino-3-oxo-1-piperidin-1-ylprop-1-en-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(=CN1CCCCC1)C(N)=O.
What is the InChIKey of benzyl N-[(2S)-1-[(3-amino-3-oxo-1-piperidin-1-ylprop-1-en-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is GWHBBZMXXVLXEZ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H32N4O4/c1-16(2)13-18(25-22(29)30-15-17-9-5-3-6-10-17)21(28)24-19(20(23)27)14-26-11-7-4-8-12-26/h3,5-6,9-10,14,16,18H,4,7-8,11-13,15H2,1-2H3,(H2,23,27)(H,24,28)(H,25,29)/t18-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[(3-amino-3-oxo-1-piperidin-1-ylprop-1-en-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-1-[(3-amino-3-oxo-1-piperidin-1-ylprop-1-en-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 416.52 g/mol, XLogP of 2.26, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[(3-amino-3-oxo-1-piperidin-1-ylprop-1-en-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 90772429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).