tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(3S)-3-[[2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidin-1-yl]methylidene]carbamate

C35H49N7O4 — CID 86619798

About tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(3S)-3-[[2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidin-1-yl]methylidene]carbamate

tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(3S)-3-[[2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidin-1-yl]methylidene]carbamate (PubChem CID 86619798) has the molecular formula C35H49N7O4 and a molecular weight of 631.82 g/mol. Its IUPAC name is tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(3S)-3-[[2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidin-1-yl]methylidene]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(3S)-3-[[2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidin-1-yl]methylidene]carbamate
• PubChem CID: 86619798
• Molecular Formula: C35H49N7O4
• Molecular Weight: 631.82 g/mol
• Exact Mass: 631.38
• IUPAC Name: tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(3S)-3-[[2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidin-1-yl]methylidene]carbamate
• SMILES: CN(Cc1nc2ccccc2n1C[C@@H]1CCCN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C1)[C@H]1CCCc2cccnc21
• InChI: InChI=1S/C35H49N7O4/c1-34(2,3)45-32(43)38-31(39-33(44)46-35(4,5)6)41-20-12-13-24(21-41)22-42-27-17-9-8-16-26(27)37-29(42)23-40(7)28-18-10-14-25-15-11-19-36-30(25)28/h8-9,11,15-17,19,24,28H,10,12-14,18,20-23H2,1-7H3,(H,38,39,43,44)/t24-,28+/m1/s1
• InChIKey: NRLPTKUMKYELFW-YWEHKCAJSA-N
• XLogP: 6.47
• TPSA: 114.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.82
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(3S)-3-[[2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidin-1-yl]methylidene]carbamate?

The IUPAC name of tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(3S)-3-[[2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidin-1-yl]methylidene]carbamate (CID 86619798) is tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(3S)-3-[[2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidin-1-yl]methylidene]carbamate.

What is the SMILES notation for tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(3S)-3-[[2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidin-1-yl]methylidene]carbamate?

The canonical SMILES for tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(3S)-3-[[2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidin-1-yl]methylidene]carbamate is CN(Cc1nc2ccccc2n1C[C@@H]1CCCN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C1)[C@H]1CCCc2cccnc21.

What is the InChIKey of tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(3S)-3-[[2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidin-1-yl]methylidene]carbamate?

The InChIKey is NRLPTKUMKYELFW-YWEHKCAJSA-N. The full InChI is InChI=1S/C35H49N7O4/c1-34(2,3)45-32(43)38-31(39-33(44)46-35(4,5)6)41-20-12-13-24(21-41)22-42-27-17-9-8-16-26(27)37-29(42)23-40(7)28-18-10-14-25-15-11-19-36-30(25)28/h8-9,11,15-17,19,24,28H,10,12-14,18,20-23H2,1-7H3,(H,38,39,43,44)/t24-,28+/m1/s1.

What are the key properties of tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(3S)-3-[[2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidin-1-yl]methylidene]carbamate?

tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(3S)-3-[[2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidin-1-yl]methylidene]carbamate has a molecular weight of 631.82 g/mol, XLogP of 6.47, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(3S)-3-[[2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidin-1-yl]methylidene]carbamate is sourced from PubChem (CID 86619798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).