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

C36H60N6O7 — CID 143358986

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

(2S,3R)-N-[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1,3-oxazinan-3-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 143358986) has the molecular formula C36H60N6O7 and a molecular weight of 688.91 g/mol. Its IUPAC name is (2S,3R)-N-[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1,3-oxazinan-3-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-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)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1,3-oxazinan-3-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 143358986
• Molecular Formula: C36H60N6O7
• Molecular Weight: 688.91 g/mol
• Exact Mass: 688.45
• IUPAC Name: (2S,3R)-N-[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1,3-oxazinan-3-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-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](CN1CCCOC1=O)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C36H60N6O7/c1-10-17-37-31(45)28(43)25(15-14-23-12-13-23)38-30(44)27-24(22(2)3)16-19-42(27)32(46)29(36(7,8)9)40-33(47)39-26(35(4,5)6)21-41-18-11-20-49-34(41)48/h10,22-27,29H,1,11-21H2,2-9H3,(H,37,45)(H,38,44)(H2,39,40,47)/t24-,25?,26-,27+,29-/m1/s1
• InChIKey: QYWCBFARVPDKLJ-RVVWDDSFSA-N
• XLogP: 3.38
• TPSA: 166.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	688.91
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1,3-oxazinan-3-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-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)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1,3-oxazinan-3-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide (CID 143358986) is (2S,3R)-N-[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1,3-oxazinan-3-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-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)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1,3-oxazinan-3-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-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)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1,3-oxazinan-3-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-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](CN1CCCOC1=O)C(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)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1,3-oxazinan-3-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The InChIKey is QYWCBFARVPDKLJ-RVVWDDSFSA-N. The full InChI is InChI=1S/C36H60N6O7/c1-10-17-37-31(45)28(43)25(15-14-23-12-13-23)38-30(44)27-24(22(2)3)16-19-42(27)32(46)29(36(7,8)9)40-33(47)39-26(35(4,5)6)21-41-18-11-20-49-34(41)48/h10,22-27,29H,1,11-21H2,2-9H3,(H,37,45)(H,38,44)(H2,39,40,47)/t24-,25?,26-,27+,29-/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)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1,3-oxazinan-3-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

(2S,3R)-N-[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1,3-oxazinan-3-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 688.91 g/mol, XLogP of 3.38, 15 rotatable bonds, 4 hydrogen bond donors, and 7 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)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1,3-oxazinan-3-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143358986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).