2-methylpropyl N-[(2S)-1-[(2S,5S)-2-[[1-[[2-[[1-cyclohexa-2,4-dien-1-ylidene-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-5-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C35H54N6O8 — CID 91572859

About 2-methylpropyl N-[(2S)-1-[(2S,5S)-2-[[1-[[2-[[1-cyclohexa-2,4-dien-1-ylidene-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-5-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

2-methylpropyl N-[(2S)-1-[(2S,5S)-2-[[1-[[2-[[1-cyclohexa-2,4-dien-1-ylidene-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-5-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 91572859) has the molecular formula C35H54N6O8 and a molecular weight of 686.85 g/mol. Its IUPAC name is 2-methylpropyl N-[(2S)-1-[(2S,5S)-2-[[1-[[2-[[1-cyclohexa-2,4-dien-1-ylidene-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-5-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 2-methylpropyl N-[(2S)-1-[(2S,5S)-2-[[1-[[2-[[1-cyclohexa-2,4-dien-1-ylidene-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-5-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 91572859
• Molecular Formula: C35H54N6O8
• Molecular Weight: 686.85 g/mol
• Exact Mass: 686.40
• IUPAC Name: 2-methylpropyl N-[(2S)-1-[(2S,5S)-2-[[1-[[2-[[1-cyclohexa-2,4-dien-1-ylidene-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-5-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: CCCC(NC(=O)[C@@H]1CC[C@H](C)N1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)=C1C=CC=CC1
• InChI: InChI=1S/C35H54N6O8/c1-10-14-24(28(43)31(45)36-19-26(42)38-27(32(46)40(8)9)23-15-12-11-13-16-23)37-30(44)25-18-17-22(4)41(25)33(47)29(35(5,6)7)39-34(48)49-20-21(2)3/h11-13,15,21-22,24-25,29H,10,14,16-20H2,1-9H3,(H,36,45)(H,37,44)(H,38,42)(H,39,48)/t22-,24?,25-,29+/m0/s1
• InChIKey: WSIWCLPIIUWZGE-AOACMEHFSA-N
• XLogP: 2.11
• TPSA: 183.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	686.85
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[(2S)-1-[(2S,5S)-2-[[1-[[2-[[1-cyclohexa-2,4-dien-1-ylidene-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-5-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of 2-methylpropyl N-[(2S)-1-[(2S,5S)-2-[[1-[[2-[[1-cyclohexa-2,4-dien-1-ylidene-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-5-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 91572859) is 2-methylpropyl N-[(2S)-1-[(2S,5S)-2-[[1-[[2-[[1-cyclohexa-2,4-dien-1-ylidene-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-5-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for 2-methylpropyl N-[(2S)-1-[(2S,5S)-2-[[1-[[2-[[1-cyclohexa-2,4-dien-1-ylidene-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-5-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for 2-methylpropyl N-[(2S)-1-[(2S,5S)-2-[[1-[[2-[[1-cyclohexa-2,4-dien-1-ylidene-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-5-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CCCC(NC(=O)[C@@H]1CC[C@H](C)N1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)=C1C=CC=CC1.

What is the InChIKey of 2-methylpropyl N-[(2S)-1-[(2S,5S)-2-[[1-[[2-[[1-cyclohexa-2,4-dien-1-ylidene-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-5-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is WSIWCLPIIUWZGE-AOACMEHFSA-N. The full InChI is InChI=1S/C35H54N6O8/c1-10-14-24(28(43)31(45)36-19-26(42)38-27(32(46)40(8)9)23-15-12-11-13-16-23)37-30(44)25-18-17-22(4)41(25)33(47)29(35(5,6)7)39-34(48)49-20-21(2)3/h11-13,15,21-22,24-25,29H,10,14,16-20H2,1-9H3,(H,36,45)(H,37,44)(H,38,42)(H,39,48)/t22-,24?,25-,29+/m0/s1.

What are the key properties of 2-methylpropyl N-[(2S)-1-[(2S,5S)-2-[[1-[[2-[[1-cyclohexa-2,4-dien-1-ylidene-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-5-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

2-methylpropyl N-[(2S)-1-[(2S,5S)-2-[[1-[[2-[[1-cyclohexa-2,4-dien-1-ylidene-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-5-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 686.85 g/mol, XLogP of 2.11, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl N-[(2S)-1-[(2S,5S)-2-[[1-[[2-[[1-cyclohexa-2,4-dien-1-ylidene-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-5-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 91572859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).