tert-butyl (3R)-3-[7-chloro-2-[[2-[(4-chloropyrimidin-5-yl)methyl]pyridine-4-carbonyl]amino]-6-hydroxybenzimidazol-1-yl]azepane-1-carboxylate

C29H31Cl2N7O4 — CID 129299276

About tert-butyl (3R)-3-[7-chloro-2-[[2-[(4-chloropyrimidin-5-yl)methyl]pyridine-4-carbonyl]amino]-6-hydroxybenzimidazol-1-yl]azepane-1-carboxylate

tert-butyl (3R)-3-[7-chloro-2-[[2-[(4-chloropyrimidin-5-yl)methyl]pyridine-4-carbonyl]amino]-6-hydroxybenzimidazol-1-yl]azepane-1-carboxylate (PubChem CID 129299276) has the molecular formula C29H31Cl2N7O4 and a molecular weight of 612.52 g/mol. Its IUPAC name is tert-butyl (3R)-3-[7-chloro-2-[[2-[(4-chloropyrimidin-5-yl)methyl]pyridine-4-carbonyl]amino]-6-hydroxybenzimidazol-1-yl]azepane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[7-chloro-2-[[2-[(4-chloropyrimidin-5-yl)methyl]pyridine-4-carbonyl]amino]-6-hydroxybenzimidazol-1-yl]azepane-1-carboxylate
• PubChem CID: 129299276
• Molecular Formula: C29H31Cl2N7O4
• Molecular Weight: 612.52 g/mol
• Exact Mass: 611.18
• IUPAC Name: tert-butyl (3R)-3-[7-chloro-2-[[2-[(4-chloropyrimidin-5-yl)methyl]pyridine-4-carbonyl]amino]-6-hydroxybenzimidazol-1-yl]azepane-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(Cc4cncnc4Cl)c3)nc3ccc(O)c(Cl)c32)C1
• InChI: InChI=1S/C29H31Cl2N7O4/c1-29(2,3)42-28(41)37-11-5-4-6-20(15-37)38-24-21(7-8-22(39)23(24)30)35-27(38)36-26(40)17-9-10-33-19(12-17)13-18-14-32-16-34-25(18)31/h7-10,12,14,16,20,39H,4-6,11,13,15H2,1-3H3,(H,35,36,40)/t20-/m1/s1
• InChIKey: JSOJHJZJXLLQOP-HXUWFJFHSA-N
• XLogP: 6.04
• TPSA: 135.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.52
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[7-chloro-2-[[2-[(4-chloropyrimidin-5-yl)methyl]pyridine-4-carbonyl]amino]-6-hydroxybenzimidazol-1-yl]azepane-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[7-chloro-2-[[2-[(4-chloropyrimidin-5-yl)methyl]pyridine-4-carbonyl]amino]-6-hydroxybenzimidazol-1-yl]azepane-1-carboxylate (CID 129299276) is tert-butyl (3R)-3-[7-chloro-2-[[2-[(4-chloropyrimidin-5-yl)methyl]pyridine-4-carbonyl]amino]-6-hydroxybenzimidazol-1-yl]azepane-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[7-chloro-2-[[2-[(4-chloropyrimidin-5-yl)methyl]pyridine-4-carbonyl]amino]-6-hydroxybenzimidazol-1-yl]azepane-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[7-chloro-2-[[2-[(4-chloropyrimidin-5-yl)methyl]pyridine-4-carbonyl]amino]-6-hydroxybenzimidazol-1-yl]azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(Cc4cncnc4Cl)c3)nc3ccc(O)c(Cl)c32)C1.

What is the InChIKey of tert-butyl (3R)-3-[7-chloro-2-[[2-[(4-chloropyrimidin-5-yl)methyl]pyridine-4-carbonyl]amino]-6-hydroxybenzimidazol-1-yl]azepane-1-carboxylate?

The InChIKey is JSOJHJZJXLLQOP-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H31Cl2N7O4/c1-29(2,3)42-28(41)37-11-5-4-6-20(15-37)38-24-21(7-8-22(39)23(24)30)35-27(38)36-26(40)17-9-10-33-19(12-17)13-18-14-32-16-34-25(18)31/h7-10,12,14,16,20,39H,4-6,11,13,15H2,1-3H3,(H,35,36,40)/t20-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[7-chloro-2-[[2-[(4-chloropyrimidin-5-yl)methyl]pyridine-4-carbonyl]amino]-6-hydroxybenzimidazol-1-yl]azepane-1-carboxylate?

tert-butyl (3R)-3-[7-chloro-2-[[2-[(4-chloropyrimidin-5-yl)methyl]pyridine-4-carbonyl]amino]-6-hydroxybenzimidazol-1-yl]azepane-1-carboxylate has a molecular weight of 612.52 g/mol, XLogP of 6.04, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[7-chloro-2-[[2-[(4-chloropyrimidin-5-yl)methyl]pyridine-4-carbonyl]amino]-6-hydroxybenzimidazol-1-yl]azepane-1-carboxylate is sourced from PubChem (CID 129299276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).