tert-butyl N-[1-[[(2R)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]carbamate

C35H47Cl2N5O5 — CID 58107753

About tert-butyl N-[1-[[(2R)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[[(2R)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]carbamate (PubChem CID 58107753) has the molecular formula C35H47Cl2N5O5 and a molecular weight of 688.70 g/mol. Its IUPAC name is tert-butyl N-[1-[[(2R)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[(2R)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]carbamate
• PubChem CID: 58107753
• Molecular Formula: C35H47Cl2N5O5
• Molecular Weight: 688.70 g/mol
• Exact Mass: 687.30
• IUPAC Name: tert-butyl N-[1-[[(2R)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]carbamate
• SMILES: CCNC(=O)[C@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2ccc(Cl)c(Cl)c2)NC(=O)N2CCC(NC(=O)OC(C)(C)C)CC2)C1
• InChI: InChI=1S/C35H47Cl2N5O5/c1-5-38-31(44)35(22-24-10-7-6-8-11-24)16-9-17-42(23-35)30(43)29(21-25-12-13-27(36)28(37)20-25)40-32(45)41-18-14-26(15-19-41)39-33(46)47-34(2,3)4/h6-8,10-13,20,26,29H,5,9,14-19,21-23H2,1-4H3,(H,38,44)(H,39,46)(H,40,45)/t29-,35+/m1/s1
• InChIKey: FNWMFMTURUQEAM-UYHPJTEGSA-N
• XLogP: 5.59
• TPSA: 120.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.70
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[(2R)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[(2R)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]carbamate (CID 58107753) is tert-butyl N-[1-[[(2R)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[(2R)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[(2R)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]carbamate is CCNC(=O)[C@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2ccc(Cl)c(Cl)c2)NC(=O)N2CCC(NC(=O)OC(C)(C)C)CC2)C1.

What is the InChIKey of tert-butyl N-[1-[[(2R)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]carbamate?

The InChIKey is FNWMFMTURUQEAM-UYHPJTEGSA-N. The full InChI is InChI=1S/C35H47Cl2N5O5/c1-5-38-31(44)35(22-24-10-7-6-8-11-24)16-9-17-42(23-35)30(43)29(21-25-12-13-27(36)28(37)20-25)40-32(45)41-18-14-26(15-19-41)39-33(46)47-34(2,3)4/h6-8,10-13,20,26,29H,5,9,14-19,21-23H2,1-4H3,(H,38,44)(H,39,46)(H,40,45)/t29-,35+/m1/s1.

What are the key properties of tert-butyl N-[1-[[(2R)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]carbamate?

tert-butyl N-[1-[[(2R)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]carbamate has a molecular weight of 688.70 g/mol, XLogP of 5.59, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[(2R)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 58107753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).