(3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-(4-hydroxyphenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide

C33H49N5O7 — CID 143361428

About (3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-(4-hydroxyphenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide

(3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-(4-hydroxyphenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 143361428) has the molecular formula C33H49N5O7 and a molecular weight of 627.78 g/mol. Its IUPAC name is (3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-(4-hydroxyphenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-(4-hydroxyphenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 143361428
• Molecular Formula: C33H49N5O7
• Molecular Weight: 627.78 g/mol
• Exact Mass: 627.36
• IUPAC Name: (3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-(4-hydroxyphenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
• SMILES: CC(C)[C@H]1CCN(C(=O)[C@@H](NC(=O)N[C@H](C(=O)c2ccc(O)cc2)C(C)C)C(C)(C)C)C1C(=O)NC(CC1CC1)C(=O)C(N)=O
• InChI: InChI=1S/C33H49N5O7/c1-17(2)22-14-15-38(25(22)30(43)35-23(16-19-8-9-19)27(41)29(34)42)31(44)28(33(5,6)7)37-32(45)36-24(18(3)4)26(40)20-10-12-21(39)13-11-20/h10-13,17-19,22-25,28,39H,8-9,14-16H2,1-7H3,(H2,34,42)(H,35,43)(H2,36,37,45)/t22-,23?,24+,25?,28-/m1/s1
• InChIKey: VMFQHPMOSLSEEY-VMFKBDHXSA-N
• XLogP: 2.53
• TPSA: 188.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.78
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-(4-hydroxyphenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The IUPAC name of (3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-(4-hydroxyphenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide (CID 143361428) is (3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-(4-hydroxyphenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide.

What is the SMILES notation for (3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-(4-hydroxyphenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The canonical SMILES for (3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-(4-hydroxyphenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide is CC(C)[C@H]1CCN(C(=O)[C@@H](NC(=O)N[C@H](C(=O)c2ccc(O)cc2)C(C)C)C(C)(C)C)C1C(=O)NC(CC1CC1)C(=O)C(N)=O.

What is the InChIKey of (3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-(4-hydroxyphenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The InChIKey is VMFQHPMOSLSEEY-VMFKBDHXSA-N. The full InChI is InChI=1S/C33H49N5O7/c1-17(2)22-14-15-38(25(22)30(43)35-23(16-19-8-9-19)27(41)29(34)42)31(44)28(33(5,6)7)37-32(45)36-24(18(3)4)26(40)20-10-12-21(39)13-11-20/h10-13,17-19,22-25,28,39H,8-9,14-16H2,1-7H3,(H2,34,42)(H,35,43)(H2,36,37,45)/t22-,23?,24+,25?,28-/m1/s1.

What are the key properties of (3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-(4-hydroxyphenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

(3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-(4-hydroxyphenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 627.78 g/mol, XLogP of 2.53, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-(4-hydroxyphenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143361428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).