(2S,3S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-3-[(2,4-difluorophenyl)carbamoylamino]-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxamide

C24H27F2N5O4S — CID 11865832

IUPAC(2S,3S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-3-[(2,4-difluorophenyl)carbamoylamino]-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxamide
SMILESCC(C)=CC(=O)N1CC[C@H](NC(=O)Nc2ccc(F)cc2F)[C@H]1C(=O)N[C@@H](Cc1cccs1)C(N)=O
InChIInChI=1S/C24H27F2N5O4S/c1-13(2)10-20(32)31-8-7-18(30-24(35)29-17-6-5-14(25)11-16(17)26)21(31)23(34)28-19(22(27)33)12-15-4-3-9-36-15/h3-6,9-11,18-19,21H,7-8,12H2,1-2H3,(H2,27,33)(H,28,34)(H2,29,30,35)/t18-,19-,21-/m0/s1
InChIKeyUJNUALPAQSFTOZ-ZJOUEHCJSA-N
MW519.57 g/mol
LogP2.30
Rot. Bonds8

About (2S,3S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-3-[(2,4-difluorophenyl)carbamoylamino]-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxamide

(2S,3S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-3-[(2,4-difluorophenyl)carbamoylamino]-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxamide (PubChem CID 11865832) has the molecular formula C24H27F2N5O4S and a molecular weight of 519.57 g/mol. Its IUPAC name is (2S,3S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-3-[(2,4-difluorophenyl)carbamoylamino]-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-3-[(2,4-difluorophenyl)carbamoylamino]-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxamide
PubChem CID11865832
Molecular FormulaC24H27F2N5O4S
Molecular Weight519.57 g/mol
Exact Mass519.18
IUPAC Name(2S,3S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-3-[(2,4-difluorophenyl)carbamoylamino]-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxamide
SMILESCC(C)=CC(=O)N1CC[C@H](NC(=O)Nc2ccc(F)cc2F)[C@H]1C(=O)N[C@@H](Cc1cccs1)C(N)=O
InChIInChI=1S/C24H27F2N5O4S/c1-13(2)10-20(32)31-8-7-18(30-24(35)29-17-6-5-14(25)11-16(17)26)21(31)23(34)28-19(22(27)33)12-15-4-3-9-36-15/h3-6,9-11,18-19,21H,7-8,12H2,1-2H3,(H2,27,33)(H,28,34)(H2,29,30,35)/t18-,19-,21-/m0/s1
InChIKeyUJNUALPAQSFTOZ-ZJOUEHCJSA-N
XLogP2.30
TPSA133.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.57
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-3-[(2,4-difluorophenyl)carbamoylamino]-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,3S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-3-[(2,4-difluorophenyl)carbamoylamino]-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxamide (CID 11865832) is (2S,3S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-3-[(2,4-difluorophenyl)carbamoylamino]-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-3-[(2,4-difluorophenyl)carbamoylamino]-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-3-[(2,4-difluorophenyl)carbamoylamino]-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxamide is CC(C)=CC(=O)N1CC[C@H](NC(=O)Nc2ccc(F)cc2F)[C@H]1C(=O)N[C@@H](Cc1cccs1)C(N)=O.
What is the InChIKey of (2S,3S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-3-[(2,4-difluorophenyl)carbamoylamino]-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxamide?
The InChIKey is UJNUALPAQSFTOZ-ZJOUEHCJSA-N. The full InChI is InChI=1S/C24H27F2N5O4S/c1-13(2)10-20(32)31-8-7-18(30-24(35)29-17-6-5-14(25)11-16(17)26)21(31)23(34)28-19(22(27)33)12-15-4-3-9-36-15/h3-6,9-11,18-19,21H,7-8,12H2,1-2H3,(H2,27,33)(H,28,34)(H2,29,30,35)/t18-,19-,21-/m0/s1.
What are the key properties of (2S,3S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-3-[(2,4-difluorophenyl)carbamoylamino]-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxamide?
(2S,3S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-3-[(2,4-difluorophenyl)carbamoylamino]-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxamide has a molecular weight of 519.57 g/mol, XLogP of 2.30, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-3-[(2,4-difluorophenyl)carbamoylamino]-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 11865832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).