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

C26H30ClFN4O5 — CID 165112135

IUPAC3-[[(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoyl]amino]-N-cyclopropyl-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide
SMILESO=C(/C=C/c1ccc(Cl)cc1F)N[C@@H](CC1CC1)C(=O)NC(C[C@@H]1CCNC1=O)C(=O)C(=O)NC1CC1
InChIInChI=1S/C26H30ClFN4O5/c27-17-5-3-15(19(28)13-17)4-8-22(33)31-21(11-14-1-2-14)25(36)32-20(12-16-9-10-29-24(16)35)23(34)26(37)30-18-6-7-18/h3-5,8,13-14,16,18,20-21H,1-2,6-7,9-12H2,(H,29,35)(H,30,37)(H,31,33)(H,32,36)/b8-4+/t16-,20?,21-/m0/s1
InChIKeySQPSZFRJMACOHI-FITVQIMDSA-N
MW533.00 g/mol
LogP1.64
Rot. Bonds12

About 3-[[(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoyl]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-cyclopropylpropanoyl]amino]-N-cyclopropyl-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide (PubChem CID 165112135) has the molecular formula C26H30ClFN4O5 and a molecular weight of 533.00 g/mol. Its IUPAC name is 3-[[(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoyl]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-cyclopropylpropanoyl]amino]-N-cyclopropyl-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide
PubChem CID165112135
Molecular FormulaC26H30ClFN4O5
Molecular Weight533.00 g/mol
Exact Mass532.19
IUPAC Name3-[[(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoyl]amino]-N-cyclopropyl-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide
SMILESO=C(/C=C/c1ccc(Cl)cc1F)N[C@@H](CC1CC1)C(=O)NC(C[C@@H]1CCNC1=O)C(=O)C(=O)NC1CC1
InChIInChI=1S/C26H30ClFN4O5/c27-17-5-3-15(19(28)13-17)4-8-22(33)31-21(11-14-1-2-14)25(36)32-20(12-16-9-10-29-24(16)35)23(34)26(37)30-18-6-7-18/h3-5,8,13-14,16,18,20-21H,1-2,6-7,9-12H2,(H,29,35)(H,30,37)(H,31,33)(H,32,36)/b8-4+/t16-,20?,21-/m0/s1
InChIKeySQPSZFRJMACOHI-FITVQIMDSA-N
XLogP1.64
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.00
LogP ≤ 51.64
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-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-cyclopropylpropanoyl]amino]-N-cyclopropyl-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide (CID 165112135) is 3-[[(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoyl]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-cyclopropylpropanoyl]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-cyclopropylpropanoyl]amino]-N-cyclopropyl-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide is O=C(/C=C/c1ccc(Cl)cc1F)N[C@@H](CC1CC1)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-cyclopropylpropanoyl]amino]-N-cyclopropyl-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide?
The InChIKey is SQPSZFRJMACOHI-FITVQIMDSA-N. The full InChI is InChI=1S/C26H30ClFN4O5/c27-17-5-3-15(19(28)13-17)4-8-22(33)31-21(11-14-1-2-14)25(36)32-20(12-16-9-10-29-24(16)35)23(34)26(37)30-18-6-7-18/h3-5,8,13-14,16,18,20-21H,1-2,6-7,9-12H2,(H,29,35)(H,30,37)(H,31,33)(H,32,36)/b8-4+/t16-,20?,21-/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-cyclopropyl-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-cyclopropyl-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide has a molecular weight of 533.00 g/mol, XLogP of 1.64, 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-cyclopropyl-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide is sourced from PubChem (CID 165112135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).