(2S)-1-[2-[(1-cyclopropyl-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-N-(2-oxopropyl)pyrrolidine-2-carboxamide;propane;N-prop-2-enylformamide

C30H53N5O6 — CID 143315138

IUPAC(2S)-1-[2-[(1-cyclopropyl-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-N-(2-oxopropyl)pyrrolidine-2-carboxamide;propane;N-prop-2-enylformamide
SMILESC=CCNC=O.CC(=O)CNC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)NC(C(=O)C1CC1)C(C)C)C(C)(C)C.CCC
InChIInChI=1S/C23H38N4O5.C4H7NO.C3H8/c1-13(2)17(18(29)15-9-10-15)25-22(32)26-19(23(4,5)6)21(31)27-11-7-8-16(27)20(30)24-12-14(3)28;1-2-3-5-4-6;1-3-2/h13,15-17,19H,7-12H2,1-6H3,(H,24,30)(H2,25,26,32);2,4H,1,3H2,(H,5,6);3H2,1-2H3/t16-,17?,19?;;/m0../s1
InChIKeyRRDMVWDCXDLKMH-PZYDZGEOSA-N
MW579.78 g/mol
LogP2.73
Rot. Bonds12

About (2S)-1-[2-[(1-cyclopropyl-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-N-(2-oxopropyl)pyrrolidine-2-carboxamide;propane;N-prop-2-enylformamide

(2S)-1-[2-[(1-cyclopropyl-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-N-(2-oxopropyl)pyrrolidine-2-carboxamide;propane;N-prop-2-enylformamide (PubChem CID 143315138) has the molecular formula C30H53N5O6 and a molecular weight of 579.78 g/mol. Its IUPAC name is (2S)-1-[2-[(1-cyclopropyl-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-N-(2-oxopropyl)pyrrolidine-2-carboxamide;propane;N-prop-2-enylformamide.

Molecular Properties

Compound Name(2S)-1-[2-[(1-cyclopropyl-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-N-(2-oxopropyl)pyrrolidine-2-carboxamide;propane;N-prop-2-enylformamide
PubChem CID143315138
Molecular FormulaC30H53N5O6
Molecular Weight579.78 g/mol
Exact Mass579.40
IUPAC Name(2S)-1-[2-[(1-cyclopropyl-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-N-(2-oxopropyl)pyrrolidine-2-carboxamide;propane;N-prop-2-enylformamide
SMILESC=CCNC=O.CC(=O)CNC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)NC(C(=O)C1CC1)C(C)C)C(C)(C)C.CCC
InChIInChI=1S/C23H38N4O5.C4H7NO.C3H8/c1-13(2)17(18(29)15-9-10-15)25-22(32)26-19(23(4,5)6)21(31)27-11-7-8-16(27)20(30)24-12-14(3)28;1-2-3-5-4-6;1-3-2/h13,15-17,19H,7-12H2,1-6H3,(H,24,30)(H2,25,26,32);2,4H,1,3H2,(H,5,6);3H2,1-2H3/t16-,17?,19?;;/m0../s1
InChIKeyRRDMVWDCXDLKMH-PZYDZGEOSA-N
XLogP2.73
TPSA153.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.78
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-1-[2-[(1-cyclopropyl-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-N-(2-oxopropyl)pyrrolidine-2-carboxamide;propane;N-prop-2-enylformamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(1-cyclopropyl-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-N-(2-oxopropyl)pyrrolidine-2-carboxamide;propane;N-prop-2-enylformamide?
The IUPAC name of (2S)-1-[2-[(1-cyclopropyl-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-N-(2-oxopropyl)pyrrolidine-2-carboxamide;propane;N-prop-2-enylformamide (CID 143315138) is (2S)-1-[2-[(1-cyclopropyl-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-N-(2-oxopropyl)pyrrolidine-2-carboxamide;propane;N-prop-2-enylformamide.
What is the SMILES notation for (2S)-1-[2-[(1-cyclopropyl-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-N-(2-oxopropyl)pyrrolidine-2-carboxamide;propane;N-prop-2-enylformamide?
The canonical SMILES for (2S)-1-[2-[(1-cyclopropyl-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-N-(2-oxopropyl)pyrrolidine-2-carboxamide;propane;N-prop-2-enylformamide is C=CCNC=O.CC(=O)CNC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)NC(C(=O)C1CC1)C(C)C)C(C)(C)C.CCC.
What is the InChIKey of (2S)-1-[2-[(1-cyclopropyl-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-N-(2-oxopropyl)pyrrolidine-2-carboxamide;propane;N-prop-2-enylformamide?
The InChIKey is RRDMVWDCXDLKMH-PZYDZGEOSA-N. The full InChI is InChI=1S/C23H38N4O5.C4H7NO.C3H8/c1-13(2)17(18(29)15-9-10-15)25-22(32)26-19(23(4,5)6)21(31)27-11-7-8-16(27)20(30)24-12-14(3)28;1-2-3-5-4-6;1-3-2/h13,15-17,19H,7-12H2,1-6H3,(H,24,30)(H2,25,26,32);2,4H,1,3H2,(H,5,6);3H2,1-2H3/t16-,17?,19?;;/m0../s1.
What are the key properties of (2S)-1-[2-[(1-cyclopropyl-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-N-(2-oxopropyl)pyrrolidine-2-carboxamide;propane;N-prop-2-enylformamide?
(2S)-1-[2-[(1-cyclopropyl-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-N-(2-oxopropyl)pyrrolidine-2-carboxamide;propane;N-prop-2-enylformamide has a molecular weight of 579.78 g/mol, XLogP of 2.73, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[(1-cyclopropyl-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-N-(2-oxopropyl)pyrrolidine-2-carboxamide;propane;N-prop-2-enylformamide is sourced from PubChem (CID 143315138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).