tert-butyl N-[2-[(2S)-2-[[1-(2-benzamidoethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate

C33H49N5O7 — CID 58262629

About tert-butyl N-[2-[(2S)-2-[[1-(2-benzamidoethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate

tert-butyl N-[2-[(2S)-2-[[1-(2-benzamidoethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate (PubChem CID 58262629) has the molecular formula C33H49N5O7 and a molecular weight of 627.78 g/mol. Its IUPAC name is tert-butyl N-[2-[(2S)-2-[[1-(2-benzamidoethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[(2S)-2-[[1-(2-benzamidoethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
• PubChem CID: 58262629
• Molecular Formula: C33H49N5O7
• Molecular Weight: 627.78 g/mol
• Exact Mass: 627.36
• IUPAC Name: tert-butyl N-[2-[(2S)-2-[[1-(2-benzamidoethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
• SMILES: CCCC(NC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)C(=O)NCCNC(=O)c1ccccc1
• InChI: InChI=1S/C33H49N5O7/c1-5-13-24(27(39)30(42)35-20-19-34-28(40)23-16-10-7-11-17-23)36-29(41)25-18-12-21-38(25)31(43)26(22-14-8-6-9-15-22)37-32(44)45-33(2,3)4/h7,10-11,16-17,22,24-26H,5-6,8-9,12-15,18-21H2,1-4H3,(H,34,40)(H,35,42)(H,36,41)(H,37,44)/t24?,25-,26?/m0/s1
• InChIKey: LBOQYDBWXLTAHD-JNLGVIEDSA-N
• XLogP: 2.85
• TPSA: 163.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.78
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2S)-2-[[1-(2-benzamidoethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[(2S)-2-[[1-(2-benzamidoethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate (CID 58262629) is tert-butyl N-[2-[(2S)-2-[[1-(2-benzamidoethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[(2S)-2-[[1-(2-benzamidoethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[(2S)-2-[[1-(2-benzamidoethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate is CCCC(NC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)C(=O)NCCNC(=O)c1ccccc1.

What is the InChIKey of tert-butyl N-[2-[(2S)-2-[[1-(2-benzamidoethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The InChIKey is LBOQYDBWXLTAHD-JNLGVIEDSA-N. The full InChI is InChI=1S/C33H49N5O7/c1-5-13-24(27(39)30(42)35-20-19-34-28(40)23-16-10-7-11-17-23)36-29(41)25-18-12-21-38(25)31(43)26(22-14-8-6-9-15-22)37-32(44)45-33(2,3)4/h7,10-11,16-17,22,24-26H,5-6,8-9,12-15,18-21H2,1-4H3,(H,34,40)(H,35,42)(H,36,41)(H,37,44)/t24?,25-,26?/m0/s1.

What are the key properties of tert-butyl N-[2-[(2S)-2-[[1-(2-benzamidoethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

tert-butyl N-[2-[(2S)-2-[[1-(2-benzamidoethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate has a molecular weight of 627.78 g/mol, XLogP of 2.85, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[(2S)-2-[[1-(2-benzamidoethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate is sourced from PubChem (CID 58262629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).