tert-butyl N-[[4-[[(2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

C38H48Cl2N6O8S — CID 70193810

About tert-butyl N-[[4-[[(2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

tert-butyl N-[[4-[[(2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (PubChem CID 70193810) has the molecular formula C38H48Cl2N6O8S and a molecular weight of 819.81 g/mol. Its IUPAC name is tert-butyl N-[[4-[[(2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[[(2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
• PubChem CID: 70193810
• Molecular Formula: C38H48Cl2N6O8S
• Molecular Weight: 819.81 g/mol
• Exact Mass: 818.26
• IUPAC Name: tert-butyl N-[[4-[[(2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
• SMILES: Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)N4CCC[C@H]4C(=O)NC4CCN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC4)c3Cl)c2n1
• InChI: InChI=1S/C38H48Cl2N6O8S/c1-23-13-14-24-10-8-12-29(32(24)41-23)52-22-26-27(39)15-16-30(31(26)40)55(50,51)46-19-9-11-28(46)33(47)42-25-17-20-45(21-18-25)34(43-35(48)53-37(2,3)4)44-36(49)54-38(5,6)7/h8,10,12-16,25,28H,9,11,17-22H2,1-7H3,(H,42,47)(H,43,44,48,49)/t28-/m0/s1
• InChIKey: MVVATJAPEJZVGY-NDEPHWFRSA-N
• XLogP: 6.98
• TPSA: 168.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.81
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[(2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

The IUPAC name of tert-butyl N-[[4-[[(2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (CID 70193810) is tert-butyl N-[[4-[[(2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

What is the SMILES notation for tert-butyl N-[[4-[[(2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

The canonical SMILES for tert-butyl N-[[4-[[(2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)N4CCC[C@H]4C(=O)NC4CCN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC4)c3Cl)c2n1.

What is the InChIKey of tert-butyl N-[[4-[[(2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

The InChIKey is MVVATJAPEJZVGY-NDEPHWFRSA-N. The full InChI is InChI=1S/C38H48Cl2N6O8S/c1-23-13-14-24-10-8-12-29(32(24)41-23)52-22-26-27(39)15-16-30(31(26)40)55(50,51)46-19-9-11-28(46)33(47)42-25-17-20-45(21-18-25)34(43-35(48)53-37(2,3)4)44-36(49)54-38(5,6)7/h8,10,12-16,25,28H,9,11,17-22H2,1-7H3,(H,42,47)(H,43,44,48,49)/t28-/m0/s1.

What are the key properties of tert-butyl N-[[4-[[(2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

tert-butyl N-[[4-[[(2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate has a molecular weight of 819.81 g/mol, XLogP of 6.98, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[[(2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is sourced from PubChem (CID 70193810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).