[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid

C14H22N4O4 — CID 175458558

IUPAC[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid
SMILESCC(C)C[C@H](NC(=O)O)C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O
InChIInChI=1S/C14H22N4O4/c1-8(2)5-11(18-14(21)22)13(20)17-10(7-15)6-9-3-4-16-12(9)19/h8-11,18H,3-6H2,1-2H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10-,11-/m0/s1
InChIKeyWRLWSJJCBBZTNW-DCAQKATOSA-N
MW310.35 g/mol
LogP0.20
Rot. Bonds7

About [(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid

[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid (PubChem CID 175458558) has the molecular formula C14H22N4O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is [(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid
PubChem CID175458558
Molecular FormulaC14H22N4O4
Molecular Weight310.35 g/mol
Exact Mass310.16
IUPAC Name[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid
SMILESCC(C)C[C@H](NC(=O)O)C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O
InChIInChI=1S/C14H22N4O4/c1-8(2)5-11(18-14(21)22)13(20)17-10(7-15)6-9-3-4-16-12(9)19/h8-11,18H,3-6H2,1-2H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10-,11-/m0/s1
InChIKeyWRLWSJJCBBZTNW-DCAQKATOSA-N
XLogP0.20
TPSA131.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methyl-2-[(4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)amino]pentanamide
CID 166494866
(4,4-difluorocyclohexyl)methyl N-[1-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 163558365
[(2S)-1-[[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid
CID 175379734
2-[(4-amino-3-chloro-2-methyliminopent-3-enoyl)amino]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methylpentanamide
CID 174046535
(2S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methyl-2-(naphthalen-2-ylsulfonylamino)pentanamide
CID 175871114
N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-methyl-2-[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]pentanamide
CID 171530282
(E)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-(2-methylpropyl)-4-oxo-6-phenylhex-5-enamide
CID 159188016
6-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
CID 163283339
N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-fluoro-1H-indole-2-carboxamide
CID 166156948
(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-(cyclohexylsulfonylamino)-4-methylpentanamide
CID 164544272
N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[[hydroxy(3H-imidazo[4,5-c]pyridin-2-yl)methyl]amino]-4-methylpentanamide
CID 170021615
N-[(2S)-1-[[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-5-phenyl-1H-imidazole-2-carboxamide
CID 167141632

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid (CID 175458558) is [(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid is CC(C)C[C@H](NC(=O)O)C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O.
What is the InChIKey of [(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid?
The InChIKey is WRLWSJJCBBZTNW-DCAQKATOSA-N. The full InChI is InChI=1S/C14H22N4O4/c1-8(2)5-11(18-14(21)22)13(20)17-10(7-15)6-9-3-4-16-12(9)19/h8-11,18H,3-6H2,1-2H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10-,11-/m0/s1.
What are the key properties of [(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid?
[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid has a molecular weight of 310.35 g/mol, XLogP of 0.20, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid is sourced from PubChem (CID 175458558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).