tert-butyl N-[(2S)-1-[(2S,3R)-2-[[(2S)-1-cyclobutyl-4-[[2-[[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C40H62N6O8 — CID 143361299

About tert-butyl N-[(2S)-1-[(2S,3R)-2-[[(2S)-1-cyclobutyl-4-[[2-[[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S,3R)-2-[[(2S)-1-cyclobutyl-4-[[2-[[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 143361299) has the molecular formula C40H62N6O8 and a molecular weight of 754.97 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S,3R)-2-[[(2S)-1-cyclobutyl-4-[[2-[[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(2S,3R)-2-[[(2S)-1-cyclobutyl-4-[[2-[[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 143361299
• Molecular Formula: C40H62N6O8
• Molecular Weight: 754.97 g/mol
• Exact Mass: 754.46
• IUPAC Name: tert-butyl N-[(2S)-1-[(2S,3R)-2-[[(2S)-1-cyclobutyl-4-[[2-[[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)[C@H]1CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)[C@@H]1C(=O)N[C@@H](CC1CCC1)C(=O)C(=O)NCC(=O)N[C@H](CC(=O)N(C)C)c1ccccc1
• InChI: InChI=1S/C40H62N6O8/c1-24(2)27-19-20-46(37(52)34(39(3,4)5)44-38(53)54-40(6,7)8)32(27)35(50)43-29(21-25-15-14-16-25)33(49)36(51)41-23-30(47)42-28(22-31(48)45(9)10)26-17-12-11-13-18-26/h11-13,17-18,24-25,27-29,32,34H,14-16,19-23H2,1-10H3,(H,41,51)(H,42,47)(H,43,50)(H,44,53)/t27-,28-,29+,32+,34-/m1/s1
• InChIKey: VBNMGUOHPNNRNB-KPNMHJTASA-N
• XLogP: 3.49
• TPSA: 183.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	754.97
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	4
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-[(2S)-1-[(2S,3R)-2-[[(2S)-1-cyclobutyl-4-[[2-[[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(2S,3R)-2-[[(2S)-1-cyclobutyl-4-[[2-[[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 143361299) is tert-butyl N-[(2S)-1-[(2S,3R)-2-[[(2S)-1-cyclobutyl-4-[[2-[[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S,3R)-2-[[(2S)-1-cyclobutyl-4-[[2-[[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(2S,3R)-2-[[(2S)-1-cyclobutyl-4-[[2-[[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H]1CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)[C@@H]1C(=O)N[C@@H](CC1CCC1)C(=O)C(=O)NCC(=O)N[C@H](CC(=O)N(C)C)c1ccccc1.

What is the InChIKey of tert-butyl N-[(2S)-1-[(2S,3R)-2-[[(2S)-1-cyclobutyl-4-[[2-[[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is VBNMGUOHPNNRNB-KPNMHJTASA-N. The full InChI is InChI=1S/C40H62N6O8/c1-24(2)27-19-20-46(37(52)34(39(3,4)5)44-38(53)54-40(6,7)8)32(27)35(50)43-29(21-25-15-14-16-25)33(49)36(51)41-23-30(47)42-28(22-31(48)45(9)10)26-17-12-11-13-18-26/h11-13,17-18,24-25,27-29,32,34H,14-16,19-23H2,1-10H3,(H,41,51)(H,42,47)(H,43,50)(H,44,53)/t27-,28-,29+,32+,34-/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(2S,3R)-2-[[(2S)-1-cyclobutyl-4-[[2-[[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(2S,3R)-2-[[(2S)-1-cyclobutyl-4-[[2-[[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 754.97 g/mol, XLogP of 3.49, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(2S,3R)-2-[[(2S)-1-cyclobutyl-4-[[2-[[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 143361299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).