(2S,4S)-1-[(2S)-2-(cyclopropanecarbonylamino)-3,3-dimethylbutanoyl]-3,3,4-trimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]pent-4-en-2-yl]pyrrolidine-2-carboxamide

C28H44N4O5 — CID 166157076

About (2S,4S)-1-[(2S)-2-(cyclopropanecarbonylamino)-3,3-dimethylbutanoyl]-3,3,4-trimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]pent-4-en-2-yl]pyrrolidine-2-carboxamide

(2S,4S)-1-[(2S)-2-(cyclopropanecarbonylamino)-3,3-dimethylbutanoyl]-3,3,4-trimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]pent-4-en-2-yl]pyrrolidine-2-carboxamide (PubChem CID 166157076) has the molecular formula C28H44N4O5 and a molecular weight of 516.68 g/mol. Its IUPAC name is (2S,4S)-1-[(2S)-2-(cyclopropanecarbonylamino)-3,3-dimethylbutanoyl]-3,3,4-trimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]pent-4-en-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-1-[(2S)-2-(cyclopropanecarbonylamino)-3,3-dimethylbutanoyl]-3,3,4-trimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]pent-4-en-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 166157076
• Molecular Formula: C28H44N4O5
• Molecular Weight: 516.68 g/mol
• Exact Mass: 516.33
• IUPAC Name: (2S,4S)-1-[(2S)-2-(cyclopropanecarbonylamino)-3,3-dimethylbutanoyl]-3,3,4-trimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]pent-4-en-2-yl]pyrrolidine-2-carboxamide
• SMILES: C=CC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H]1N(C(=O)[C@@H](NC(=O)C2CC2)C(C)(C)C)C[C@@H](C)C1(C)C
• InChI: InChI=1S/C28H44N4O5/c1-8-20(33)19(14-18-10-9-13-29-23(18)34)30-25(36)22-28(6,7)16(2)15-32(22)26(37)21(27(3,4)5)31-24(35)17-11-12-17/h8,16-19,21-22H,1,9-15H2,2-7H3,(H,29,34)(H,30,36)(H,31,35)/t16-,18+,19+,21-,22-/m1/s1
• InChIKey: STLIVTAKHAAODS-ZLJPILQHSA-N
• XLogP: 1.96
• TPSA: 124.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.68
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2S)-2-(cyclopropanecarbonylamino)-3,3-dimethylbutanoyl]-3,3,4-trimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]pent-4-en-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-1-[(2S)-2-(cyclopropanecarbonylamino)-3,3-dimethylbutanoyl]-3,3,4-trimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]pent-4-en-2-yl]pyrrolidine-2-carboxamide (CID 166157076) is (2S,4S)-1-[(2S)-2-(cyclopropanecarbonylamino)-3,3-dimethylbutanoyl]-3,3,4-trimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]pent-4-en-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-1-[(2S)-2-(cyclopropanecarbonylamino)-3,3-dimethylbutanoyl]-3,3,4-trimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]pent-4-en-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-1-[(2S)-2-(cyclopropanecarbonylamino)-3,3-dimethylbutanoyl]-3,3,4-trimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]pent-4-en-2-yl]pyrrolidine-2-carboxamide is C=CC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H]1N(C(=O)[C@@H](NC(=O)C2CC2)C(C)(C)C)C[C@@H](C)C1(C)C.

What is the InChIKey of (2S,4S)-1-[(2S)-2-(cyclopropanecarbonylamino)-3,3-dimethylbutanoyl]-3,3,4-trimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]pent-4-en-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is STLIVTAKHAAODS-ZLJPILQHSA-N. The full InChI is InChI=1S/C28H44N4O5/c1-8-20(33)19(14-18-10-9-13-29-23(18)34)30-25(36)22-28(6,7)16(2)15-32(22)26(37)21(27(3,4)5)31-24(35)17-11-12-17/h8,16-19,21-22H,1,9-15H2,2-7H3,(H,29,34)(H,30,36)(H,31,35)/t16-,18+,19+,21-,22-/m1/s1.

What are the key properties of (2S,4S)-1-[(2S)-2-(cyclopropanecarbonylamino)-3,3-dimethylbutanoyl]-3,3,4-trimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]pent-4-en-2-yl]pyrrolidine-2-carboxamide?

(2S,4S)-1-[(2S)-2-(cyclopropanecarbonylamino)-3,3-dimethylbutanoyl]-3,3,4-trimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]pent-4-en-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 516.68 g/mol, XLogP of 1.96, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[(2S)-2-(cyclopropanecarbonylamino)-3,3-dimethylbutanoyl]-3,3,4-trimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]pent-4-en-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166157076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).