tert-butyl-[1-(carboxyamino)-2,2-dimethyl-1-[(3R)-3-[[2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidin-1-yl]propyl]carbamic acid

C35H51N7O4 — CID 69248597

About tert-butyl-[1-(carboxyamino)-2,2-dimethyl-1-[(3R)-3-[[2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidin-1-yl]propyl]carbamic acid

tert-butyl-[1-(carboxyamino)-2,2-dimethyl-1-[(3R)-3-[[2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidin-1-yl]propyl]carbamic acid (PubChem CID 69248597) has the molecular formula C35H51N7O4 and a molecular weight of 633.84 g/mol. Its IUPAC name is tert-butyl-[1-(carboxyamino)-2,2-dimethyl-1-[(3R)-3-[[2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidin-1-yl]propyl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[1-(carboxyamino)-2,2-dimethyl-1-[(3R)-3-[[2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidin-1-yl]propyl]carbamic acid
• PubChem CID: 69248597
• Molecular Formula: C35H51N7O4
• Molecular Weight: 633.84 g/mol
• Exact Mass: 633.40
• IUPAC Name: tert-butyl-[1-(carboxyamino)-2,2-dimethyl-1-[(3R)-3-[[2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidin-1-yl]propyl]carbamic acid
• SMILES: CN(Cc1nc2ccccc2n1C[C@@H]1CCCN(C(NC(=O)O)(N(C(=O)O)C(C)(C)C)C(C)(C)C)C1)[C@H]1CCCc2cccnc21
• InChI: InChI=1S/C35H51N7O4/c1-33(2,3)35(38-31(43)44,42(32(45)46)34(4,5)6)40-20-12-13-24(21-40)22-41-27-17-9-8-16-26(27)37-29(41)23-39(7)28-18-10-14-25-15-11-19-36-30(25)28/h8-9,11,15-17,19,24,28,38H,10,12-14,18,20-23H2,1-7H3,(H,43,44)(H,45,46)/t24-,28+,35?/m1/s1
• InChIKey: WSWRKHIEIFYHTD-SPDMXRQYSA-N
• XLogP: 6.40
• TPSA: 127.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.84
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-(carboxyamino)-2,2-dimethyl-1-[(3R)-3-[[2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidin-1-yl]propyl]carbamic acid?

The IUPAC name of tert-butyl-[1-(carboxyamino)-2,2-dimethyl-1-[(3R)-3-[[2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidin-1-yl]propyl]carbamic acid (CID 69248597) is tert-butyl-[1-(carboxyamino)-2,2-dimethyl-1-[(3R)-3-[[2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidin-1-yl]propyl]carbamic acid.

What is the SMILES notation for tert-butyl-[1-(carboxyamino)-2,2-dimethyl-1-[(3R)-3-[[2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidin-1-yl]propyl]carbamic acid?

The canonical SMILES for tert-butyl-[1-(carboxyamino)-2,2-dimethyl-1-[(3R)-3-[[2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidin-1-yl]propyl]carbamic acid is CN(Cc1nc2ccccc2n1C[C@@H]1CCCN(C(NC(=O)O)(N(C(=O)O)C(C)(C)C)C(C)(C)C)C1)[C@H]1CCCc2cccnc21.

What is the InChIKey of tert-butyl-[1-(carboxyamino)-2,2-dimethyl-1-[(3R)-3-[[2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidin-1-yl]propyl]carbamic acid?

The InChIKey is WSWRKHIEIFYHTD-SPDMXRQYSA-N. The full InChI is InChI=1S/C35H51N7O4/c1-33(2,3)35(38-31(43)44,42(32(45)46)34(4,5)6)40-20-12-13-24(21-40)22-41-27-17-9-8-16-26(27)37-29(41)23-39(7)28-18-10-14-25-15-11-19-36-30(25)28/h8-9,11,15-17,19,24,28,38H,10,12-14,18,20-23H2,1-7H3,(H,43,44)(H,45,46)/t24-,28+,35?/m1/s1.

What are the key properties of tert-butyl-[1-(carboxyamino)-2,2-dimethyl-1-[(3R)-3-[[2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidin-1-yl]propyl]carbamic acid?

tert-butyl-[1-(carboxyamino)-2,2-dimethyl-1-[(3R)-3-[[2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidin-1-yl]propyl]carbamic acid has a molecular weight of 633.84 g/mol, XLogP of 6.40, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[1-(carboxyamino)-2,2-dimethyl-1-[(3R)-3-[[2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidin-1-yl]propyl]carbamic acid is sourced from PubChem (CID 69248597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).