2-methylpropyl N-[2-[(2S,5S)-2-[[1-[[2-[[1-cyclohexa-1,3-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate

C31H48N6O8 — CID 70316717

About 2-methylpropyl N-[2-[(2S,5S)-2-[[1-[[2-[[1-cyclohexa-1,3-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate

2-methylpropyl N-[2-[(2S,5S)-2-[[1-[[2-[[1-cyclohexa-1,3-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 70316717) has the molecular formula C31H48N6O8 and a molecular weight of 632.76 g/mol. Its IUPAC name is 2-methylpropyl N-[2-[(2S,5S)-2-[[1-[[2-[[1-cyclohexa-1,3-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: 2-methylpropyl N-[2-[(2S,5S)-2-[[1-[[2-[[1-cyclohexa-1,3-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 70316717
• Molecular Formula: C31H48N6O8
• Molecular Weight: 632.76 g/mol
• Exact Mass: 632.35
• IUPAC Name: 2-methylpropyl N-[2-[(2S,5S)-2-[[1-[[2-[[1-cyclohexa-1,3-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate
• SMILES: CCCC(NC(=O)[C@@H]1CC[C@H](C)N1C(=O)CNC(=O)OCC(C)C)C(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)C1=CC=CCC1
• InChI: InChI=1S/C31H48N6O8/c1-7-11-22(34-28(41)23-15-14-20(4)37(23)25(39)17-33-31(44)45-18-19(2)3)27(40)29(42)32-16-24(38)35-26(30(43)36(5)6)21-12-9-8-10-13-21/h8-9,12,19-20,22-23,26H,7,10-11,13-18H2,1-6H3,(H,32,42)(H,33,44)(H,34,41)(H,35,38)/t20-,22?,23-,26?/m0/s1
• InChIKey: IBPJKUCETGCDOF-KQJXRZEPSA-N
• XLogP: 0.57
• TPSA: 183.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.76
LogP ≤ 5	0.57
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 2-methylpropyl N-[2-[(2S,5S)-2-[[1-[[2-[[1-cyclohexa-1,3-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of 2-methylpropyl N-[2-[(2S,5S)-2-[[1-[[2-[[1-cyclohexa-1,3-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 70316717) is 2-methylpropyl N-[2-[(2S,5S)-2-[[1-[[2-[[1-cyclohexa-1,3-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for 2-methylpropyl N-[2-[(2S,5S)-2-[[1-[[2-[[1-cyclohexa-1,3-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate?

The canonical SMILES for 2-methylpropyl N-[2-[(2S,5S)-2-[[1-[[2-[[1-cyclohexa-1,3-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate is CCCC(NC(=O)[C@@H]1CC[C@H](C)N1C(=O)CNC(=O)OCC(C)C)C(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)C1=CC=CCC1.

What is the InChIKey of 2-methylpropyl N-[2-[(2S,5S)-2-[[1-[[2-[[1-cyclohexa-1,3-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate?

The InChIKey is IBPJKUCETGCDOF-KQJXRZEPSA-N. The full InChI is InChI=1S/C31H48N6O8/c1-7-11-22(34-28(41)23-15-14-20(4)37(23)25(39)17-33-31(44)45-18-19(2)3)27(40)29(42)32-16-24(38)35-26(30(43)36(5)6)21-12-9-8-10-13-21/h8-9,12,19-20,22-23,26H,7,10-11,13-18H2,1-6H3,(H,32,42)(H,33,44)(H,34,41)(H,35,38)/t20-,22?,23-,26?/m0/s1.

What are the key properties of 2-methylpropyl N-[2-[(2S,5S)-2-[[1-[[2-[[1-cyclohexa-1,3-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate?

2-methylpropyl N-[2-[(2S,5S)-2-[[1-[[2-[[1-cyclohexa-1,3-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 632.76 g/mol, XLogP of 0.57, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl N-[2-[(2S,5S)-2-[[1-[[2-[[1-cyclohexa-1,3-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 70316717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).