(2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[cyclopropyl(phenyl)methoxy]-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(3-methylbut-1-en-2-yl)pyrrolidine-2-carboxamide

C39H59N5O6 — CID 143101957

About (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[cyclopropyl(phenyl)methoxy]-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(3-methylbut-1-en-2-yl)pyrrolidine-2-carboxamide

(2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[cyclopropyl(phenyl)methoxy]-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(3-methylbut-1-en-2-yl)pyrrolidine-2-carboxamide (PubChem CID 143101957) has the molecular formula C39H59N5O6 and a molecular weight of 693.93 g/mol. Its IUPAC name is (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[cyclopropyl(phenyl)methoxy]-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(3-methylbut-1-en-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[cyclopropyl(phenyl)methoxy]-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(3-methylbut-1-en-2-yl)pyrrolidine-2-carboxamide
• PubChem CID: 143101957
• Molecular Formula: C39H59N5O6
• Molecular Weight: 693.93 g/mol
• Exact Mass: 693.45
• IUPAC Name: (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[cyclopropyl(phenyl)methoxy]-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(3-methylbut-1-en-2-yl)pyrrolidine-2-carboxamide
• SMILES: C=C(C(C)C)[C@H]1CCN(C(=O)[C@@H](NC(=O)N[C@H](COC(c2ccccc2)C2CC2)C(C)C)C(C)(C)C)[C@@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O
• InChI: InChI=1S/C39H59N5O6/c1-22(2)24(5)28-18-19-44(31(28)36(47)41-29(20-25-14-15-25)32(45)35(40)46)37(48)34(39(6,7)8)43-38(49)42-30(23(3)4)21-50-33(27-16-17-27)26-12-10-9-11-13-26/h9-13,22-23,25,27-31,33-34H,5,14-21H2,1-4,6-8H3,(H2,40,46)(H,41,47)(H2,42,43,49)/t28-,29?,30-,31+,33?,34-/m1/s1
• InChIKey: UPNJGDYBIUZXHX-IKYDRZROSA-N
• XLogP: 4.66
• TPSA: 159.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	693.93
LogP ≤ 5	4.66
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-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[cyclopropyl(phenyl)methoxy]-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(3-methylbut-1-en-2-yl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[cyclopropyl(phenyl)methoxy]-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(3-methylbut-1-en-2-yl)pyrrolidine-2-carboxamide (CID 143101957) is (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[cyclopropyl(phenyl)methoxy]-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(3-methylbut-1-en-2-yl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[cyclopropyl(phenyl)methoxy]-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(3-methylbut-1-en-2-yl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[cyclopropyl(phenyl)methoxy]-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(3-methylbut-1-en-2-yl)pyrrolidine-2-carboxamide is C=C(C(C)C)[C@H]1CCN(C(=O)[C@@H](NC(=O)N[C@H](COC(c2ccccc2)C2CC2)C(C)C)C(C)(C)C)[C@@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O.

What is the InChIKey of (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[cyclopropyl(phenyl)methoxy]-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(3-methylbut-1-en-2-yl)pyrrolidine-2-carboxamide?

The InChIKey is UPNJGDYBIUZXHX-IKYDRZROSA-N. The full InChI is InChI=1S/C39H59N5O6/c1-22(2)24(5)28-18-19-44(31(28)36(47)41-29(20-25-14-15-25)32(45)35(40)46)37(48)34(39(6,7)8)43-38(49)42-30(23(3)4)21-50-33(27-16-17-27)26-12-10-9-11-13-26/h9-13,22-23,25,27-31,33-34H,5,14-21H2,1-4,6-8H3,(H2,40,46)(H,41,47)(H2,42,43,49)/t28-,29?,30-,31+,33?,34-/m1/s1.

What are the key properties of (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[cyclopropyl(phenyl)methoxy]-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(3-methylbut-1-en-2-yl)pyrrolidine-2-carboxamide?

(2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[cyclopropyl(phenyl)methoxy]-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(3-methylbut-1-en-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 693.93 g/mol, XLogP of 4.66, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[cyclopropyl(phenyl)methoxy]-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(3-methylbut-1-en-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 143101957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).