tert-butyl 1-[[(1S)-2-[(2S,4S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]cyclohexane-1-carboxylate

C35H57N5O7 — CID 143350790

About tert-butyl 1-[[(1S)-2-[(2S,4S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]cyclohexane-1-carboxylate

tert-butyl 1-[[(1S)-2-[(2S,4S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]cyclohexane-1-carboxylate (PubChem CID 143350790) has the molecular formula C35H57N5O7 and a molecular weight of 659.87 g/mol. Its IUPAC name is tert-butyl 1-[[(1S)-2-[(2S,4S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-[[(1S)-2-[(2S,4S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]cyclohexane-1-carboxylate
• PubChem CID: 143350790
• Molecular Formula: C35H57N5O7
• Molecular Weight: 659.87 g/mol
• Exact Mass: 659.43
• IUPAC Name: tert-butyl 1-[[(1S)-2-[(2S,4S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]cyclohexane-1-carboxylate
• SMILES: CC(C)[C@@H]1C[C@@H](C(=O)NC(CC2CC2)C(=O)C(N)=O)N(C(=O)[C@@H](NC(=O)NC2(C(=O)OC(C)(C)C)CCCCC2)C2CCCCC2)C1
• InChI: InChI=1S/C35H57N5O7/c1-21(2)24-19-26(30(43)37-25(18-22-14-15-22)28(41)29(36)42)40(20-24)31(44)27(23-12-8-6-9-13-23)38-33(46)39-35(16-10-7-11-17-35)32(45)47-34(3,4)5/h21-27H,6-20H2,1-5H3,(H2,36,42)(H,37,43)(H2,38,39,46)/t24-,25?,26+,27+/m1/s1
• InChIKey: SYKXGHUZNUHGGM-IGMKASPBSA-N
• XLogP: 3.49
• TPSA: 177.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.87
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	4
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 tert-butyl 1-[[(1S)-2-[(2S,4S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]cyclohexane-1-carboxylate?

The IUPAC name of tert-butyl 1-[[(1S)-2-[(2S,4S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]cyclohexane-1-carboxylate (CID 143350790) is tert-butyl 1-[[(1S)-2-[(2S,4S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]cyclohexane-1-carboxylate.

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

The canonical SMILES for tert-butyl 1-[[(1S)-2-[(2S,4S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]cyclohexane-1-carboxylate is CC(C)[C@@H]1C[C@@H](C(=O)NC(CC2CC2)C(=O)C(N)=O)N(C(=O)[C@@H](NC(=O)NC2(C(=O)OC(C)(C)C)CCCCC2)C2CCCCC2)C1.

What is the InChIKey of tert-butyl 1-[[(1S)-2-[(2S,4S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]cyclohexane-1-carboxylate?

The InChIKey is SYKXGHUZNUHGGM-IGMKASPBSA-N. The full InChI is InChI=1S/C35H57N5O7/c1-21(2)24-19-26(30(43)37-25(18-22-14-15-22)28(41)29(36)42)40(20-24)31(44)27(23-12-8-6-9-13-23)38-33(46)39-35(16-10-7-11-17-35)32(45)47-34(3,4)5/h21-27H,6-20H2,1-5H3,(H2,36,42)(H,37,43)(H2,38,39,46)/t24-,25?,26+,27+/m1/s1.

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

tert-butyl 1-[[(1S)-2-[(2S,4S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]cyclohexane-1-carboxylate has a molecular weight of 659.87 g/mol, XLogP of 3.49, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[[(1S)-2-[(2S,4S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]cyclohexane-1-carboxylate is sourced from PubChem (CID 143350790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).