3-[[(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclobutylpropanoyl]amino]-N-cyclopropyl-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide

C27H32ClFN4O5 — CID 164532141

IUPAC3-[[(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclobutylpropanoyl]amino]-N-cyclopropyl-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide
SMILESO=C(/C=C/c1ccc(Cl)cc1F)N[C@@H](CC1CCC1)C(=O)NC(C[C@@H]1CCNC1=O)C(=O)C(=O)NC1CC1
InChIInChI=1S/C27H32ClFN4O5/c28-18-6-4-16(20(29)14-18)5-9-23(34)32-22(12-15-2-1-3-15)26(37)33-21(13-17-10-11-30-25(17)36)24(35)27(38)31-19-7-8-19/h4-6,9,14-15,17,19,21-22H,1-3,7-8,10-13H2,(H,30,36)(H,31,38)(H,32,34)(H,33,37)/b9-5+/t17-,21?,22-/m0/s1
InChIKeyJKYZSEYPSHLYQB-NMHOIUCBSA-N
MW547.03 g/mol
LogP2.03
Rot. Bonds12

About 3-[[(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclobutylpropanoyl]amino]-N-cyclopropyl-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide

3-[[(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclobutylpropanoyl]amino]-N-cyclopropyl-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide (PubChem CID 164532141) has the molecular formula C27H32ClFN4O5 and a molecular weight of 547.03 g/mol. Its IUPAC name is 3-[[(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclobutylpropanoyl]amino]-N-cyclopropyl-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide.

Molecular Properties

Compound Name3-[[(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclobutylpropanoyl]amino]-N-cyclopropyl-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide
PubChem CID164532141
Molecular FormulaC27H32ClFN4O5
Molecular Weight547.03 g/mol
Exact Mass546.20
IUPAC Name3-[[(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclobutylpropanoyl]amino]-N-cyclopropyl-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide
SMILESO=C(/C=C/c1ccc(Cl)cc1F)N[C@@H](CC1CCC1)C(=O)NC(C[C@@H]1CCNC1=O)C(=O)C(=O)NC1CC1
InChIInChI=1S/C27H32ClFN4O5/c28-18-6-4-16(20(29)14-18)5-9-23(34)32-22(12-15-2-1-3-15)26(37)33-21(13-17-10-11-30-25(17)36)24(35)27(38)31-19-7-8-19/h4-6,9,14-15,17,19,21-22H,1-3,7-8,10-13H2,(H,30,36)(H,31,38)(H,32,34)(H,33,37)/b9-5+/t17-,21?,22-/m0/s1
InChIKeyJKYZSEYPSHLYQB-NMHOIUCBSA-N
XLogP2.03
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.03
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclobutylpropanoyl]amino]-N-cyclopropyl-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide?
The IUPAC name of 3-[[(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclobutylpropanoyl]amino]-N-cyclopropyl-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide (CID 164532141) is 3-[[(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclobutylpropanoyl]amino]-N-cyclopropyl-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide.
What is the SMILES notation for 3-[[(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclobutylpropanoyl]amino]-N-cyclopropyl-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide?
The canonical SMILES for 3-[[(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclobutylpropanoyl]amino]-N-cyclopropyl-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide is O=C(/C=C/c1ccc(Cl)cc1F)N[C@@H](CC1CCC1)C(=O)NC(C[C@@H]1CCNC1=O)C(=O)C(=O)NC1CC1.
What is the InChIKey of 3-[[(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclobutylpropanoyl]amino]-N-cyclopropyl-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide?
The InChIKey is JKYZSEYPSHLYQB-NMHOIUCBSA-N. The full InChI is InChI=1S/C27H32ClFN4O5/c28-18-6-4-16(20(29)14-18)5-9-23(34)32-22(12-15-2-1-3-15)26(37)33-21(13-17-10-11-30-25(17)36)24(35)27(38)31-19-7-8-19/h4-6,9,14-15,17,19,21-22H,1-3,7-8,10-13H2,(H,30,36)(H,31,38)(H,32,34)(H,33,37)/b9-5+/t17-,21?,22-/m0/s1.
What are the key properties of 3-[[(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclobutylpropanoyl]amino]-N-cyclopropyl-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide?
3-[[(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclobutylpropanoyl]amino]-N-cyclopropyl-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide has a molecular weight of 547.03 g/mol, XLogP of 2.03, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclobutylpropanoyl]amino]-N-cyclopropyl-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide is sourced from PubChem (CID 164532141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).