(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethylpentanamide

C27H34ClFN4O5 — CID 164532061

IUPAC(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethylpentanamide
SMILESCC(C)(C)C[C@H](NC(=O)/C=C/c1ccc(Cl)cc1F)C(=O)NC(C[C@@H]1CCNC1=O)C(=O)C(=O)NC1CC1
InChIInChI=1S/C27H34ClFN4O5/c1-27(2,3)14-21(32-22(34)9-5-15-4-6-17(28)13-19(15)29)25(37)33-20(12-16-10-11-30-24(16)36)23(35)26(38)31-18-7-8-18/h4-6,9,13,16,18,20-21H,7-8,10-12,14H2,1-3H3,(H,30,36)(H,31,38)(H,32,34)(H,33,37)/b9-5+/t16-,20?,21-/m0/s1
InChIKeyMHGDCKOVRFTEOY-JVVROLKMSA-N
MW549.04 g/mol
LogP2.27
Rot. Bonds11

About (2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethylpentanamide

(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethylpentanamide (PubChem CID 164532061) has the molecular formula C27H34ClFN4O5 and a molecular weight of 549.04 g/mol. Its IUPAC name is (2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethylpentanamide
PubChem CID164532061
Molecular FormulaC27H34ClFN4O5
Molecular Weight549.04 g/mol
Exact Mass548.22
IUPAC Name(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethylpentanamide
SMILESCC(C)(C)C[C@H](NC(=O)/C=C/c1ccc(Cl)cc1F)C(=O)NC(C[C@@H]1CCNC1=O)C(=O)C(=O)NC1CC1
InChIInChI=1S/C27H34ClFN4O5/c1-27(2,3)14-21(32-22(34)9-5-15-4-6-17(28)13-19(15)29)25(37)33-20(12-16-10-11-30-24(16)36)23(35)26(38)31-18-7-8-18/h4-6,9,13,16,18,20-21H,7-8,10-12,14H2,1-3H3,(H,30,36)(H,31,38)(H,32,34)(H,33,37)/b9-5+/t16-,20?,21-/m0/s1
InChIKeyMHGDCKOVRFTEOY-JVVROLKMSA-N
XLogP2.27
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.04
LogP ≤ 52.27
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 (2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethylpentanamide?
The IUPAC name of (2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethylpentanamide (CID 164532061) is (2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethylpentanamide.
What is the SMILES notation for (2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethylpentanamide?
The canonical SMILES for (2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethylpentanamide is CC(C)(C)C[C@H](NC(=O)/C=C/c1ccc(Cl)cc1F)C(=O)NC(C[C@@H]1CCNC1=O)C(=O)C(=O)NC1CC1.
What is the InChIKey of (2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethylpentanamide?
The InChIKey is MHGDCKOVRFTEOY-JVVROLKMSA-N. The full InChI is InChI=1S/C27H34ClFN4O5/c1-27(2,3)14-21(32-22(34)9-5-15-4-6-17(28)13-19(15)29)25(37)33-20(12-16-10-11-30-24(16)36)23(35)26(38)31-18-7-8-18/h4-6,9,13,16,18,20-21H,7-8,10-12,14H2,1-3H3,(H,30,36)(H,31,38)(H,32,34)(H,33,37)/b9-5+/t16-,20?,21-/m0/s1.
What are the key properties of (2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethylpentanamide?
(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethylpentanamide has a molecular weight of 549.04 g/mol, XLogP of 2.27, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethylpentanamide is sourced from PubChem (CID 164532061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).