N-[1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-cyclopropyl-2-[3-(3,5-difluorophenyl)propanoylamino]propanamide

C22H28F2N4O4 — CID 175458580

IUPACN-[1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-cyclopropyl-2-[3-(3,5-difluorophenyl)propanoylamino]propanamide
SMILESNC(=O)C(C[C@@H]1CCNC1=O)NC(=O)C(CC1CC1)NC(=O)CCc1cc(F)cc(F)c1
InChIInChI=1S/C22H28F2N4O4/c23-15-7-13(8-16(24)11-15)3-4-19(29)27-18(9-12-1-2-12)22(32)28-17(20(25)30)10-14-5-6-26-21(14)31/h7-8,11-12,14,17-18H,1-6,9-10H2,(H2,25,30)(H,26,31)(H,27,29)(H,28,32)/t14-,17?,18?/m0/s1
InChIKeyYPPQSKKORGAFDH-NNGSBXSVSA-N
MW450.49 g/mol
LogP0.68
Rot. Bonds11

About N-[1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-cyclopropyl-2-[3-(3,5-difluorophenyl)propanoylamino]propanamide

N-[1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-cyclopropyl-2-[3-(3,5-difluorophenyl)propanoylamino]propanamide (PubChem CID 175458580) has the molecular formula C22H28F2N4O4 and a molecular weight of 450.49 g/mol. Its IUPAC name is N-[1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-cyclopropyl-2-[3-(3,5-difluorophenyl)propanoylamino]propanamide.

Molecular Properties

Compound NameN-[1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-cyclopropyl-2-[3-(3,5-difluorophenyl)propanoylamino]propanamide
PubChem CID175458580
Molecular FormulaC22H28F2N4O4
Molecular Weight450.49 g/mol
Exact Mass450.21
IUPAC NameN-[1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-cyclopropyl-2-[3-(3,5-difluorophenyl)propanoylamino]propanamide
SMILESNC(=O)C(C[C@@H]1CCNC1=O)NC(=O)C(CC1CC1)NC(=O)CCc1cc(F)cc(F)c1
InChIInChI=1S/C22H28F2N4O4/c23-15-7-13(8-16(24)11-15)3-4-19(29)27-18(9-12-1-2-12)22(32)28-17(20(25)30)10-14-5-6-26-21(14)31/h7-8,11-12,14,17-18H,1-6,9-10H2,(H2,25,30)(H,26,31)(H,27,29)(H,28,32)/t14-,17?,18?/m0/s1
InChIKeyYPPQSKKORGAFDH-NNGSBXSVSA-N
XLogP0.68
TPSA130.39 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 50.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-1-amino-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-3-cyclohexyl-2-[3-(3,5-difluorophenyl)propanoylamino]propanamide
CID 171530231
methyl (2S)-2-[[(2S)-3-cyclopropyl-2-(3-phenylpropanoylamino)propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 164532081
(2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-cyclopropylpropanamide
CID 166840656
(2S)-2-[(2-aminoacetyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanamide
CID 167203166
N-[2-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-2-oxoethyl]-3-(3,5-difluorophenyl)propanamide;propane
CID 171530334
(3-fluorophenyl)methyl N-[(2S)-3-cyclopropyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate
CID 164620821
N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-5-chloro-1H-indole-2-carboxamide
CID 162479164
N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-cyclobutyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 162479078
N-[(2S)-1-[[1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-7-chloro-1H-indole-2-carboxamide
CID 167523907
N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6,7-dichloro-1H-indole-2-carboxamide
CID 162478927
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-(4,4-difluorocyclohexyl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 167481045
N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methyl-2-[(4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)amino]pentanamide
CID 162479122

Frequently Asked Questions

What is the IUPAC name of N-[1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-cyclopropyl-2-[3-(3,5-difluorophenyl)propanoylamino]propanamide?
The IUPAC name of N-[1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-cyclopropyl-2-[3-(3,5-difluorophenyl)propanoylamino]propanamide (CID 175458580) is N-[1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-cyclopropyl-2-[3-(3,5-difluorophenyl)propanoylamino]propanamide.
What is the SMILES notation for N-[1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-cyclopropyl-2-[3-(3,5-difluorophenyl)propanoylamino]propanamide?
The canonical SMILES for N-[1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-cyclopropyl-2-[3-(3,5-difluorophenyl)propanoylamino]propanamide is NC(=O)C(C[C@@H]1CCNC1=O)NC(=O)C(CC1CC1)NC(=O)CCc1cc(F)cc(F)c1.
What is the InChIKey of N-[1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-cyclopropyl-2-[3-(3,5-difluorophenyl)propanoylamino]propanamide?
The InChIKey is YPPQSKKORGAFDH-NNGSBXSVSA-N. The full InChI is InChI=1S/C22H28F2N4O4/c23-15-7-13(8-16(24)11-15)3-4-19(29)27-18(9-12-1-2-12)22(32)28-17(20(25)30)10-14-5-6-26-21(14)31/h7-8,11-12,14,17-18H,1-6,9-10H2,(H2,25,30)(H,26,31)(H,27,29)(H,28,32)/t14-,17?,18?/m0/s1.
What are the key properties of N-[1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-cyclopropyl-2-[3-(3,5-difluorophenyl)propanoylamino]propanamide?
N-[1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-cyclopropyl-2-[3-(3,5-difluorophenyl)propanoylamino]propanamide has a molecular weight of 450.49 g/mol, XLogP of 0.68, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-cyclopropyl-2-[3-(3,5-difluorophenyl)propanoylamino]propanamide is sourced from PubChem (CID 175458580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).