tert-butyl N-[(3R,6S)-6-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]piperazine-1-carbonyl]oxan-3-yl]carbamate

C30H42N6O7 — CID 176612301

About tert-butyl N-[(3R,6S)-6-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]piperazine-1-carbonyl]oxan-3-yl]carbamate

tert-butyl N-[(3R,6S)-6-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]piperazine-1-carbonyl]oxan-3-yl]carbamate (PubChem CID 176612301) has the molecular formula C30H42N6O7 and a molecular weight of 598.70 g/mol. Its IUPAC name is tert-butyl N-[(3R,6S)-6-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]piperazine-1-carbonyl]oxan-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R,6S)-6-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]piperazine-1-carbonyl]oxan-3-yl]carbamate
• PubChem CID: 176612301
• Molecular Formula: C30H42N6O7
• Molecular Weight: 598.70 g/mol
• Exact Mass: 598.31
• IUPAC Name: tert-butyl N-[(3R,6S)-6-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]piperazine-1-carbonyl]oxan-3-yl]carbamate
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCN3CCN(C(=O)[C@@H]4CC[C@@H](NC(=O)OC(C)(C)C)CO4)CC3)cc21
• InChI: InChI=1S/C30H42N6O7/c1-30(2,3)43-28(40)31-20-6-9-24(42-18-20)27(39)35-15-13-34(14-16-35)12-11-19-5-7-21-23(17-19)33(4)29(41)36(21)22-8-10-25(37)32-26(22)38/h5,7,17,20,22,24H,6,8-16,18H2,1-4H3,(H,31,40)(H,32,37,38)/t20-,22?,24+/m1/s1
• InChIKey: QVKWKCCUGWAXMK-KTAMEUSZSA-N
• XLogP: 1.08
• TPSA: 144.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.70
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,6S)-6-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]piperazine-1-carbonyl]oxan-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R,6S)-6-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]piperazine-1-carbonyl]oxan-3-yl]carbamate (CID 176612301) is tert-butyl N-[(3R,6S)-6-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]piperazine-1-carbonyl]oxan-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R,6S)-6-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]piperazine-1-carbonyl]oxan-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R,6S)-6-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]piperazine-1-carbonyl]oxan-3-yl]carbamate is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCN3CCN(C(=O)[C@@H]4CC[C@@H](NC(=O)OC(C)(C)C)CO4)CC3)cc21.

What is the InChIKey of tert-butyl N-[(3R,6S)-6-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]piperazine-1-carbonyl]oxan-3-yl]carbamate?

The InChIKey is QVKWKCCUGWAXMK-KTAMEUSZSA-N. The full InChI is InChI=1S/C30H42N6O7/c1-30(2,3)43-28(40)31-20-6-9-24(42-18-20)27(39)35-15-13-34(14-16-35)12-11-19-5-7-21-23(17-19)33(4)29(41)36(21)22-8-10-25(37)32-26(22)38/h5,7,17,20,22,24H,6,8-16,18H2,1-4H3,(H,31,40)(H,32,37,38)/t20-,22?,24+/m1/s1.

What are the key properties of tert-butyl N-[(3R,6S)-6-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]piperazine-1-carbonyl]oxan-3-yl]carbamate?

tert-butyl N-[(3R,6S)-6-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]piperazine-1-carbonyl]oxan-3-yl]carbamate has a molecular weight of 598.70 g/mol, XLogP of 1.08, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R,6S)-6-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]piperazine-1-carbonyl]oxan-3-yl]carbamate is sourced from PubChem (CID 176612301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).