(2S,3R)-N-[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide

C36H60N6O6 — CID 143358720

About (2S,3R)-N-[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide

(2S,3R)-N-[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 143358720) has the molecular formula C36H60N6O6 and a molecular weight of 672.91 g/mol. Its IUPAC name is (2S,3R)-N-[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3R)-N-[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 143358720
• Molecular Formula: C36H60N6O6
• Molecular Weight: 672.91 g/mol
• Exact Mass: 672.46
• IUPAC Name: (2S,3R)-N-[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CCC1CC1)NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCCC1=O)C(C)C)C(C)(C)C
• InChI: InChI=1S/C36H60N6O6/c1-9-18-37-33(46)30(44)26(16-15-24-13-14-24)38-32(45)29-25(22(2)3)17-20-42(29)34(47)31(36(6,7)8)40-35(48)39-27(23(4)5)21-41-19-11-10-12-28(41)43/h9,22-27,29,31H,1,10-21H2,2-8H3,(H,37,46)(H,38,45)(H2,39,40,48)/t25-,26?,27-,29+,31-/m1/s1
• InChIKey: QOPJPTUMWVPESY-CDOJQGCXSA-N
• XLogP: 3.16
• TPSA: 157.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.91
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,3R)-N-[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide (CID 143358720) is (2S,3R)-N-[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,3R)-N-[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,3R)-N-[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)C(CCC1CC1)NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCCC1=O)C(C)C)C(C)(C)C.

What is the InChIKey of (2S,3R)-N-[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The InChIKey is QOPJPTUMWVPESY-CDOJQGCXSA-N. The full InChI is InChI=1S/C36H60N6O6/c1-9-18-37-33(46)30(44)26(16-15-24-13-14-24)38-32(45)29-25(22(2)3)17-20-42(29)34(47)31(36(6,7)8)40-35(48)39-27(23(4)5)21-41-19-11-10-12-28(41)43/h9,22-27,29,31H,1,10-21H2,2-8H3,(H,37,46)(H,38,45)(H2,39,40,48)/t25-,26?,27-,29+,31-/m1/s1.

What are the key properties of (2S,3R)-N-[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

(2S,3R)-N-[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 672.91 g/mol, XLogP of 3.16, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-N-[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143358720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).