(3S)-N-(1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[3-cyclohexyl-3-(3,4-dimethylpentanoylamino)prop-1-en-2-yl]-3-methylpyrrolidine-2-carboxamide

C30H49N3O4 — CID 142109998

IUPAC(3S)-N-(1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[3-cyclohexyl-3-(3,4-dimethylpentanoylamino)prop-1-en-2-yl]-3-methylpyrrolidine-2-carboxamide
SMILESC=C(C(NC(=O)CC(C)C(C)C)C1CCCCC1)N1CC[C@H](C)C1C(=O)NC(CC1CCC1)C(=O)C=O
InChIInChI=1S/C30H49N3O4/c1-19(2)21(4)16-27(36)32-28(24-12-7-6-8-13-24)22(5)33-15-14-20(3)29(33)30(37)31-25(26(35)18-34)17-23-10-9-11-23/h18-21,23-25,28-29H,5-17H2,1-4H3,(H,31,37)(H,32,36)/t20-,21?,25?,28?,29?/m0/s1
InChIKeyZWQVLWJWXMJMAM-NILFGGECSA-N
MW515.74 g/mol
LogP4.40
Rot. Bonds13

About (3S)-N-(1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[3-cyclohexyl-3-(3,4-dimethylpentanoylamino)prop-1-en-2-yl]-3-methylpyrrolidine-2-carboxamide

(3S)-N-(1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[3-cyclohexyl-3-(3,4-dimethylpentanoylamino)prop-1-en-2-yl]-3-methylpyrrolidine-2-carboxamide (PubChem CID 142109998) has the molecular formula C30H49N3O4 and a molecular weight of 515.74 g/mol. Its IUPAC name is (3S)-N-(1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[3-cyclohexyl-3-(3,4-dimethylpentanoylamino)prop-1-en-2-yl]-3-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(3S)-N-(1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[3-cyclohexyl-3-(3,4-dimethylpentanoylamino)prop-1-en-2-yl]-3-methylpyrrolidine-2-carboxamide
PubChem CID142109998
Molecular FormulaC30H49N3O4
Molecular Weight515.74 g/mol
Exact Mass515.37
IUPAC Name(3S)-N-(1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[3-cyclohexyl-3-(3,4-dimethylpentanoylamino)prop-1-en-2-yl]-3-methylpyrrolidine-2-carboxamide
SMILESC=C(C(NC(=O)CC(C)C(C)C)C1CCCCC1)N1CC[C@H](C)C1C(=O)NC(CC1CCC1)C(=O)C=O
InChIInChI=1S/C30H49N3O4/c1-19(2)21(4)16-27(36)32-28(24-12-7-6-8-13-24)22(5)33-15-14-20(3)29(33)30(37)31-25(26(35)18-34)17-23-10-9-11-23/h18-21,23-25,28-29H,5-17H2,1-4H3,(H,31,37)(H,32,36)/t20-,21?,25?,28?,29?/m0/s1
InChIKeyZWQVLWJWXMJMAM-NILFGGECSA-N
XLogP4.40
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.74
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-(1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[3-cyclohexyl-3-(3,4-dimethylpentanoylamino)prop-1-en-2-yl]-3-methylpyrrolidine-2-carboxamide?
The IUPAC name of (3S)-N-(1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[3-cyclohexyl-3-(3,4-dimethylpentanoylamino)prop-1-en-2-yl]-3-methylpyrrolidine-2-carboxamide (CID 142109998) is (3S)-N-(1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[3-cyclohexyl-3-(3,4-dimethylpentanoylamino)prop-1-en-2-yl]-3-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (3S)-N-(1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[3-cyclohexyl-3-(3,4-dimethylpentanoylamino)prop-1-en-2-yl]-3-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (3S)-N-(1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[3-cyclohexyl-3-(3,4-dimethylpentanoylamino)prop-1-en-2-yl]-3-methylpyrrolidine-2-carboxamide is C=C(C(NC(=O)CC(C)C(C)C)C1CCCCC1)N1CC[C@H](C)C1C(=O)NC(CC1CCC1)C(=O)C=O.
What is the InChIKey of (3S)-N-(1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[3-cyclohexyl-3-(3,4-dimethylpentanoylamino)prop-1-en-2-yl]-3-methylpyrrolidine-2-carboxamide?
The InChIKey is ZWQVLWJWXMJMAM-NILFGGECSA-N. The full InChI is InChI=1S/C30H49N3O4/c1-19(2)21(4)16-27(36)32-28(24-12-7-6-8-13-24)22(5)33-15-14-20(3)29(33)30(37)31-25(26(35)18-34)17-23-10-9-11-23/h18-21,23-25,28-29H,5-17H2,1-4H3,(H,31,37)(H,32,36)/t20-,21?,25?,28?,29?/m0/s1.
What are the key properties of (3S)-N-(1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[3-cyclohexyl-3-(3,4-dimethylpentanoylamino)prop-1-en-2-yl]-3-methylpyrrolidine-2-carboxamide?
(3S)-N-(1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[3-cyclohexyl-3-(3,4-dimethylpentanoylamino)prop-1-en-2-yl]-3-methylpyrrolidine-2-carboxamide has a molecular weight of 515.74 g/mol, XLogP of 4.40, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[3-cyclohexyl-3-(3,4-dimethylpentanoylamino)prop-1-en-2-yl]-3-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 142109998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).