tert-butyl N-[1-[(2S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-[[5-(cyclohexylmethoxy)-2-pyridinyl]sulfonyl]piperazine-2-carbonyl]piperidin-4-yl]carbamate

C40H52ClN5O6S — CID 138665013

About tert-butyl N-[1-[(2S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-[[5-(cyclohexylmethoxy)-2-pyridinyl]sulfonyl]piperazine-2-carbonyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[(2S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-[[5-(cyclohexylmethoxy)-2-pyridinyl]sulfonyl]piperazine-2-carbonyl]piperidin-4-yl]carbamate (PubChem CID 138665013) has the molecular formula C40H52ClN5O6S and a molecular weight of 766.41 g/mol. Its IUPAC name is tert-butyl N-[1-[(2S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-[[5-(cyclohexylmethoxy)-2-pyridinyl]sulfonyl]piperazine-2-carbonyl]piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[(2S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-[[5-(cyclohexylmethoxy)-2-pyridinyl]sulfonyl]piperazine-2-carbonyl]piperidin-4-yl]carbamate
• PubChem CID: 138665013
• Molecular Formula: C40H52ClN5O6S
• Molecular Weight: 766.41 g/mol
• Exact Mass: 765.33
• IUPAC Name: tert-butyl N-[1-[(2S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-[[5-(cyclohexylmethoxy)-2-pyridinyl]sulfonyl]piperazine-2-carbonyl]piperidin-4-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CCN(C(=O)[C@@H]2CN(Cc3ccc(-c4ccc(Cl)cc4)cc3)CCN2S(=O)(=O)c2ccc(OCC3CCCCC3)cn2)CC1
• InChI: InChI=1S/C40H52ClN5O6S/c1-40(2,3)52-39(48)43-34-19-21-45(22-20-34)38(47)36-27-44(26-29-9-11-31(12-10-29)32-13-15-33(41)16-14-32)23-24-46(36)53(49,50)37-18-17-35(25-42-37)51-28-30-7-5-4-6-8-30/h9-18,25,30,34,36H,4-8,19-24,26-28H2,1-3H3,(H,43,48)/t36-/m0/s1
• InChIKey: DBGDOJXYRWFIHE-BHVANESWSA-N
• XLogP: 6.75
• TPSA: 121.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.41
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(2S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-[[5-(cyclohexylmethoxy)-2-pyridinyl]sulfonyl]piperazine-2-carbonyl]piperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[(2S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-[[5-(cyclohexylmethoxy)-2-pyridinyl]sulfonyl]piperazine-2-carbonyl]piperidin-4-yl]carbamate (CID 138665013) is tert-butyl N-[1-[(2S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-[[5-(cyclohexylmethoxy)-2-pyridinyl]sulfonyl]piperazine-2-carbonyl]piperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[(2S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-[[5-(cyclohexylmethoxy)-2-pyridinyl]sulfonyl]piperazine-2-carbonyl]piperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[(2S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-[[5-(cyclohexylmethoxy)-2-pyridinyl]sulfonyl]piperazine-2-carbonyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(C(=O)[C@@H]2CN(Cc3ccc(-c4ccc(Cl)cc4)cc3)CCN2S(=O)(=O)c2ccc(OCC3CCCCC3)cn2)CC1.

What is the InChIKey of tert-butyl N-[1-[(2S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-[[5-(cyclohexylmethoxy)-2-pyridinyl]sulfonyl]piperazine-2-carbonyl]piperidin-4-yl]carbamate?

The InChIKey is DBGDOJXYRWFIHE-BHVANESWSA-N. The full InChI is InChI=1S/C40H52ClN5O6S/c1-40(2,3)52-39(48)43-34-19-21-45(22-20-34)38(47)36-27-44(26-29-9-11-31(12-10-29)32-13-15-33(41)16-14-32)23-24-46(36)53(49,50)37-18-17-35(25-42-37)51-28-30-7-5-4-6-8-30/h9-18,25,30,34,36H,4-8,19-24,26-28H2,1-3H3,(H,43,48)/t36-/m0/s1.

What are the key properties of tert-butyl N-[1-[(2S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-[[5-(cyclohexylmethoxy)-2-pyridinyl]sulfonyl]piperazine-2-carbonyl]piperidin-4-yl]carbamate?

tert-butyl N-[1-[(2S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-[[5-(cyclohexylmethoxy)-2-pyridinyl]sulfonyl]piperazine-2-carbonyl]piperidin-4-yl]carbamate has a molecular weight of 766.41 g/mol, XLogP of 6.75, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[(2S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-[[5-(cyclohexylmethoxy)-2-pyridinyl]sulfonyl]piperazine-2-carbonyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 138665013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).