tert-butyl (2S)-2-[[(1S)-2-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-(dichloromethyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate

C32H51Cl2N5O7 — CID 143357445

About tert-butyl (2S)-2-[[(1S)-2-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-(dichloromethyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate

tert-butyl (2S)-2-[[(1S)-2-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-(dichloromethyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate (PubChem CID 143357445) has the molecular formula C32H51Cl2N5O7 and a molecular weight of 688.69 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(1S)-2-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-(dichloromethyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[(1S)-2-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-(dichloromethyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate
• PubChem CID: 143357445
• Molecular Formula: C32H51Cl2N5O7
• Molecular Weight: 688.69 g/mol
• Exact Mass: 687.32
• IUPAC Name: tert-butyl (2S)-2-[[(1S)-2-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-(dichloromethyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate
• SMILES: CC(C)(C)OC(=O)[C@@H](NC(=O)N[C@H](C(=O)N1CCC(C(Cl)Cl)[C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C1CCCCC1)C(C)(C)C
• InChI: InChI=1S/C32H51Cl2N5O7/c1-31(2,3)24(29(44)46-32(4,5)6)38-30(45)37-21(18-10-8-7-9-11-18)28(43)39-15-14-19(25(33)34)22(39)27(42)36-20(16-17-12-13-17)23(40)26(35)41/h17-22,24-25H,7-16H2,1-6H3,(H2,35,41)(H,36,42)(H2,37,38,45)/t19?,20?,21-,22-,24+/m0/s1
• InChIKey: QWJGKGJFZJWVFJ-GFHPCVPHSA-N
• XLogP: 3.35
• TPSA: 177.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	688.69
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(1S)-2-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-(dichloromethyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate?

The IUPAC name of tert-butyl (2S)-2-[[(1S)-2-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-(dichloromethyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate (CID 143357445) is tert-butyl (2S)-2-[[(1S)-2-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-(dichloromethyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate.

What is the SMILES notation for tert-butyl (2S)-2-[[(1S)-2-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-(dichloromethyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate?

The canonical SMILES for tert-butyl (2S)-2-[[(1S)-2-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-(dichloromethyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate is CC(C)(C)OC(=O)[C@@H](NC(=O)N[C@H](C(=O)N1CCC(C(Cl)Cl)[C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C1CCCCC1)C(C)(C)C.

What is the InChIKey of tert-butyl (2S)-2-[[(1S)-2-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-(dichloromethyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate?

The InChIKey is QWJGKGJFZJWVFJ-GFHPCVPHSA-N. The full InChI is InChI=1S/C32H51Cl2N5O7/c1-31(2,3)24(29(44)46-32(4,5)6)38-30(45)37-21(18-10-8-7-9-11-18)28(43)39-15-14-19(25(33)34)22(39)27(42)36-20(16-17-12-13-17)23(40)26(35)41/h17-22,24-25H,7-16H2,1-6H3,(H2,35,41)(H,36,42)(H2,37,38,45)/t19?,20?,21-,22-,24+/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[(1S)-2-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-(dichloromethyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate?

tert-butyl (2S)-2-[[(1S)-2-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-(dichloromethyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate has a molecular weight of 688.69 g/mol, XLogP of 3.35, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[(1S)-2-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-(dichloromethyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate is sourced from PubChem (CID 143357445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).