tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4S)-2-[[(3S)-1-[[2-[[(1R)-3-(methylamino)-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamate

C39H60N6O8 — CID 143315436

About tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4S)-2-[[(3S)-1-[[2-[[(1R)-3-(methylamino)-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamate

tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4S)-2-[[(3S)-1-[[2-[[(1R)-3-(methylamino)-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 143315436) has the molecular formula C39H60N6O8 and a molecular weight of 740.94 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4S)-2-[[(3S)-1-[[2-[[(1R)-3-(methylamino)-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4S)-2-[[(3S)-1-[[2-[[(1R)-3-(methylamino)-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 143315436
• Molecular Formula: C39H60N6O8
• Molecular Weight: 740.94 g/mol
• Exact Mass: 740.45
• IUPAC Name: tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4S)-2-[[(3S)-1-[[2-[[(1R)-3-(methylamino)-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamate
• SMILES: CCC[C@H](NC(=O)[C@@H]1C[C@@H](C(C)C)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](CC(=O)NC)c1ccccc1
• InChI: InChI=1S/C39H60N6O8/c1-8-15-28(34(48)36(50)41-22-32(47)42-29(21-31(46)40-7)25-16-11-9-12-17-25)43-35(49)30-20-27(24(2)3)23-45(30)37(51)33(26-18-13-10-14-19-26)44-38(52)53-39(4,5)6/h9,11-12,16-17,24,26-30,33H,8,10,13-15,18-23H2,1-7H3,(H,40,46)(H,41,50)(H,42,47)(H,43,49)(H,44,52)/t27-,28+,29-,30+,33+/m1/s1
• InChIKey: RBHYNYYODIOPIL-VQIUFBOYSA-N
• XLogP: 3.30
• TPSA: 192.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	740.94
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4S)-2-[[(3S)-1-[[2-[[(1R)-3-(methylamino)-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4S)-2-[[(3S)-1-[[2-[[(1R)-3-(methylamino)-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 143315436) is tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4S)-2-[[(3S)-1-[[2-[[(1R)-3-(methylamino)-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4S)-2-[[(3S)-1-[[2-[[(1R)-3-(methylamino)-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4S)-2-[[(3S)-1-[[2-[[(1R)-3-(methylamino)-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamate is CCC[C@H](NC(=O)[C@@H]1C[C@@H](C(C)C)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](CC(=O)NC)c1ccccc1.

What is the InChIKey of tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4S)-2-[[(3S)-1-[[2-[[(1R)-3-(methylamino)-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamate?

The InChIKey is RBHYNYYODIOPIL-VQIUFBOYSA-N. The full InChI is InChI=1S/C39H60N6O8/c1-8-15-28(34(48)36(50)41-22-32(47)42-29(21-31(46)40-7)25-16-11-9-12-17-25)43-35(49)30-20-27(24(2)3)23-45(30)37(51)33(26-18-13-10-14-19-26)44-38(52)53-39(4,5)6/h9,11-12,16-17,24,26-30,33H,8,10,13-15,18-23H2,1-7H3,(H,40,46)(H,41,50)(H,42,47)(H,43,49)(H,44,52)/t27-,28+,29-,30+,33+/m1/s1.

What are the key properties of tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4S)-2-[[(3S)-1-[[2-[[(1R)-3-(methylamino)-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamate?

tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4S)-2-[[(3S)-1-[[2-[[(1R)-3-(methylamino)-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 740.94 g/mol, XLogP of 3.30, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4S)-2-[[(3S)-1-[[2-[[(1R)-3-(methylamino)-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 143315436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).