tert-butyl N-[[1-[2-chloro-4-[[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]carbamoyl]benzoyl]pyrrolidin-2-yl]methyl]carbamate

C27H31Cl2N5O4 — CID 59655103

About tert-butyl N-[[1-[2-chloro-4-[[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]carbamoyl]benzoyl]pyrrolidin-2-yl]methyl]carbamate

tert-butyl N-[[1-[2-chloro-4-[[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]carbamoyl]benzoyl]pyrrolidin-2-yl]methyl]carbamate (PubChem CID 59655103) has the molecular formula C27H31Cl2N5O4 and a molecular weight of 560.48 g/mol. Its IUPAC name is tert-butyl N-[[1-[2-chloro-4-[[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]carbamoyl]benzoyl]pyrrolidin-2-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[1-[2-chloro-4-[[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]carbamoyl]benzoyl]pyrrolidin-2-yl]methyl]carbamate
• PubChem CID: 59655103
• Molecular Formula: C27H31Cl2N5O4
• Molecular Weight: 560.48 g/mol
• Exact Mass: 559.18
• IUPAC Name: tert-butyl N-[[1-[2-chloro-4-[[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]carbamoyl]benzoyl]pyrrolidin-2-yl]methyl]carbamate
• SMILES: C[C@H](NC(=O)c1ccc(C(=O)N2CCCC2CNC(=O)OC(C)(C)C)c(Cl)c1)c1nc2ccc(Cl)cc2[nH]1
• InChI: InChI=1S/C27H31Cl2N5O4/c1-15(23-32-21-10-8-17(28)13-22(21)33-23)31-24(35)16-7-9-19(20(29)12-16)25(36)34-11-5-6-18(34)14-30-26(37)38-27(2,3)4/h7-10,12-13,15,18H,5-6,11,14H2,1-4H3,(H,30,37)(H,31,35)(H,32,33)/t15-,18?/m0/s1
• InChIKey: ZKTADYAGBLMEGW-BUSXIPJBSA-N
• XLogP: 5.49
• TPSA: 116.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.48
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[2-chloro-4-[[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]carbamoyl]benzoyl]pyrrolidin-2-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[1-[2-chloro-4-[[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]carbamoyl]benzoyl]pyrrolidin-2-yl]methyl]carbamate (CID 59655103) is tert-butyl N-[[1-[2-chloro-4-[[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]carbamoyl]benzoyl]pyrrolidin-2-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[1-[2-chloro-4-[[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]carbamoyl]benzoyl]pyrrolidin-2-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[1-[2-chloro-4-[[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]carbamoyl]benzoyl]pyrrolidin-2-yl]methyl]carbamate is C[C@H](NC(=O)c1ccc(C(=O)N2CCCC2CNC(=O)OC(C)(C)C)c(Cl)c1)c1nc2ccc(Cl)cc2[nH]1.

What is the InChIKey of tert-butyl N-[[1-[2-chloro-4-[[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]carbamoyl]benzoyl]pyrrolidin-2-yl]methyl]carbamate?

The InChIKey is ZKTADYAGBLMEGW-BUSXIPJBSA-N. The full InChI is InChI=1S/C27H31Cl2N5O4/c1-15(23-32-21-10-8-17(28)13-22(21)33-23)31-24(35)16-7-9-19(20(29)12-16)25(36)34-11-5-6-18(34)14-30-26(37)38-27(2,3)4/h7-10,12-13,15,18H,5-6,11,14H2,1-4H3,(H,30,37)(H,31,35)(H,32,33)/t15-,18?/m0/s1.

What are the key properties of tert-butyl N-[[1-[2-chloro-4-[[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]carbamoyl]benzoyl]pyrrolidin-2-yl]methyl]carbamate?

tert-butyl N-[[1-[2-chloro-4-[[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]carbamoyl]benzoyl]pyrrolidin-2-yl]methyl]carbamate has a molecular weight of 560.48 g/mol, XLogP of 5.49, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[1-[2-chloro-4-[[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]carbamoyl]benzoyl]pyrrolidin-2-yl]methyl]carbamate is sourced from PubChem (CID 59655103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).