propan-2-yl (2S)-2-[[(2S)-1-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate

C32H53N5O7 — CID 163664756

About propan-2-yl (2S)-2-[[(2S)-1-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate

propan-2-yl (2S)-2-[[(2S)-1-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate (PubChem CID 163664756) has the molecular formula C32H53N5O7 and a molecular weight of 619.80 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[(2S)-1-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[(2S)-1-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
• PubChem CID: 163664756
• Molecular Formula: C32H53N5O7
• Molecular Weight: 619.80 g/mol
• Exact Mass: 619.39
• IUPAC Name: propan-2-yl (2S)-2-[[(2S)-1-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
• SMILES: C=CC(C)(C)C1CCN(C(=O)[C@@H](NC(=O)N[C@H](C(=O)OC(C)C)C(C)C)C(C)(C)C)[C@@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O
• InChI: InChI=1S/C32H53N5O7/c1-11-32(9,10)20-14-15-37(23(20)27(40)34-21(16-19-12-13-19)24(38)26(33)39)28(41)25(31(6,7)8)36-30(43)35-22(17(2)3)29(42)44-18(4)5/h11,17-23,25H,1,12-16H2,2-10H3,(H2,33,39)(H,34,40)(H2,35,36,43)/t20?,21?,22-,23-,25+/m0/s1
• InChIKey: IXKOXBDUSJXLFX-KTFGXGHVSA-N
• XLogP: 2.45
• TPSA: 177.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.80
LogP ≤ 5	2.45
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 propan-2-yl (2S)-2-[[(2S)-1-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate?

The IUPAC name of propan-2-yl (2S)-2-[[(2S)-1-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate (CID 163664756) is propan-2-yl (2S)-2-[[(2S)-1-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[(2S)-1-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[(2S)-1-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate is C=CC(C)(C)C1CCN(C(=O)[C@@H](NC(=O)N[C@H](C(=O)OC(C)C)C(C)C)C(C)(C)C)[C@@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O.

What is the InChIKey of propan-2-yl (2S)-2-[[(2S)-1-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate?

The InChIKey is IXKOXBDUSJXLFX-KTFGXGHVSA-N. The full InChI is InChI=1S/C32H53N5O7/c1-11-32(9,10)20-14-15-37(23(20)27(40)34-21(16-19-12-13-19)24(38)26(33)39)28(41)25(31(6,7)8)36-30(43)35-22(17(2)3)29(42)44-18(4)5/h11,17-23,25H,1,12-16H2,2-10H3,(H2,33,39)(H,34,40)(H2,35,36,43)/t20?,21?,22-,23-,25+/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[(2S)-1-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate?

propan-2-yl (2S)-2-[[(2S)-1-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate has a molecular weight of 619.80 g/mol, XLogP of 2.45, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[(2S)-1-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate is sourced from PubChem (CID 163664756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).