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

C23H26ClFN4O5 — CID 164532020

IUPAC3-[[(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide
SMILESNC(=O)C(=O)C(C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CC1)NC(=O)/C=C/c1ccc(Cl)cc1F
InChIInChI=1S/C23H26ClFN4O5/c24-15-5-3-13(16(25)11-15)4-6-19(30)28-18(9-12-1-2-12)23(34)29-17(20(31)21(26)32)10-14-7-8-27-22(14)33/h3-6,11-12,14,17-18H,1-2,7-10H2,(H2,26,32)(H,27,33)(H,28,30)(H,29,34)/b6-4+/t14-,17?,18-/m0/s1
InChIKeyMWADHAZFTKJTCU-VFYFTYRSSA-N
MW492.94 g/mol
LogP0.84
Rot. Bonds11

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

3-[[(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide (PubChem CID 164532020) has the molecular formula C23H26ClFN4O5 and a molecular weight of 492.94 g/mol. Its IUPAC name is 3-[[(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoyl]amino]-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-cyclopropylpropanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide
PubChem CID164532020
Molecular FormulaC23H26ClFN4O5
Molecular Weight492.94 g/mol
Exact Mass492.16
IUPAC Name3-[[(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide
SMILESNC(=O)C(=O)C(C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CC1)NC(=O)/C=C/c1ccc(Cl)cc1F
InChIInChI=1S/C23H26ClFN4O5/c24-15-5-3-13(16(25)11-15)4-6-19(30)28-18(9-12-1-2-12)23(34)29-17(20(31)21(26)32)10-14-7-8-27-22(14)33/h3-6,11-12,14,17-18H,1-2,7-10H2,(H2,26,32)(H,27,33)(H,28,30)(H,29,34)/b6-4+/t14-,17?,18-/m0/s1
InChIKeyMWADHAZFTKJTCU-VFYFTYRSSA-N
XLogP0.84
TPSA147.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.94
LogP ≤ 50.84
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-cyclopropylpropanoyl]amino]-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-cyclopropylpropanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide (CID 164532020) is 3-[[(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoyl]amino]-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-cyclopropylpropanoyl]amino]-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-cyclopropylpropanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide is NC(=O)C(=O)C(C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CC1)NC(=O)/C=C/c1ccc(Cl)cc1F.
What is the InChIKey of 3-[[(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide?
The InChIKey is MWADHAZFTKJTCU-VFYFTYRSSA-N. The full InChI is InChI=1S/C23H26ClFN4O5/c24-15-5-3-13(16(25)11-15)4-6-19(30)28-18(9-12-1-2-12)23(34)29-17(20(31)21(26)32)10-14-7-8-27-22(14)33/h3-6,11-12,14,17-18H,1-2,7-10H2,(H2,26,32)(H,27,33)(H,28,30)(H,29,34)/b6-4+/t14-,17?,18-/m0/s1.
What are the key properties of 3-[[(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide?
3-[[(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide has a molecular weight of 492.94 g/mol, XLogP of 0.84, 11 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-cyclopropylpropanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide is sourced from PubChem (CID 164532020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).