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

C25H30ClFN4O5 — CID 165112134

IUPAC3-[[(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoyl]amino]-N-ethyl-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide
SMILESCCNC(=O)C(=O)C(C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CC1)NC(=O)/C=C/c1ccc(Cl)cc1F
InChIInChI=1S/C25H30ClFN4O5/c1-2-28-25(36)22(33)19(12-16-9-10-29-23(16)34)31-24(35)20(11-14-3-4-14)30-21(32)8-6-15-5-7-17(26)13-18(15)27/h5-8,13-14,16,19-20H,2-4,9-12H2,1H3,(H,28,36)(H,29,34)(H,30,32)(H,31,35)/b8-6+/t16-,19?,20-/m0/s1
InChIKeyLIBCEPMYUKLXOO-TVNVWHCESA-N
MW520.99 g/mol
LogP1.49
Rot. Bonds12

About 3-[[(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoyl]amino]-N-ethyl-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]-N-ethyl-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide (PubChem CID 165112134) has the molecular formula C25H30ClFN4O5 and a molecular weight of 520.99 g/mol. Its IUPAC name is 3-[[(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoyl]amino]-N-ethyl-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]-N-ethyl-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide
PubChem CID165112134
Molecular FormulaC25H30ClFN4O5
Molecular Weight520.99 g/mol
Exact Mass520.19
IUPAC Name3-[[(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoyl]amino]-N-ethyl-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide
SMILESCCNC(=O)C(=O)C(C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CC1)NC(=O)/C=C/c1ccc(Cl)cc1F
InChIInChI=1S/C25H30ClFN4O5/c1-2-28-25(36)22(33)19(12-16-9-10-29-23(16)34)31-24(35)20(11-14-3-4-14)30-21(32)8-6-15-5-7-17(26)13-18(15)27/h5-8,13-14,16,19-20H,2-4,9-12H2,1H3,(H,28,36)(H,29,34)(H,30,32)(H,31,35)/b8-6+/t16-,19?,20-/m0/s1
InChIKeyLIBCEPMYUKLXOO-TVNVWHCESA-N
XLogP1.49
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.99
LogP ≤ 51.49
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]-N-ethyl-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]-N-ethyl-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide (CID 165112134) is 3-[[(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoyl]amino]-N-ethyl-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]-N-ethyl-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]-N-ethyl-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide is CCNC(=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]-N-ethyl-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide?
The InChIKey is LIBCEPMYUKLXOO-TVNVWHCESA-N. The full InChI is InChI=1S/C25H30ClFN4O5/c1-2-28-25(36)22(33)19(12-16-9-10-29-23(16)34)31-24(35)20(11-14-3-4-14)30-21(32)8-6-15-5-7-17(26)13-18(15)27/h5-8,13-14,16,19-20H,2-4,9-12H2,1H3,(H,28,36)(H,29,34)(H,30,32)(H,31,35)/b8-6+/t16-,19?,20-/m0/s1.
What are the key properties of 3-[[(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoyl]amino]-N-ethyl-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]-N-ethyl-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide has a molecular weight of 520.99 g/mol, XLogP of 1.49, 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-cyclopropylpropanoyl]amino]-N-ethyl-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide is sourced from PubChem (CID 165112134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).