tert-butyl N-[(2R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate

C35H45N7O4 — CID 66792328

About tert-butyl N-[(2R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate

tert-butyl N-[(2R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate (PubChem CID 66792328) has the molecular formula C35H45N7O4 and a molecular weight of 627.79 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate
• PubChem CID: 66792328
• Molecular Formula: C35H45N7O4
• Molecular Weight: 627.79 g/mol
• Exact Mass: 627.35
• IUPAC Name: tert-butyl N-[(2R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate
• SMILES: COCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](Cc3ccc(-c4cnc(N)nc4)cc3)NC(=O)OC(C)(C)C)C2)nc2ccccc21
• InChI: InChI=1S/C35H45N7O4/c1-35(2,3)46-34(44)39-28(19-24-12-14-25(15-13-24)27-21-37-33(36)38-22-27)20-31(43)41-16-7-9-26(23-41)32-40-29-10-5-6-11-30(29)42(32)17-8-18-45-4/h5-6,10-15,21-22,26,28H,7-9,16-20,23H2,1-4H3,(H,39,44)(H2,36,37,38)/t26-,28-/m1/s1
• InChIKey: AAYMCNIVRLMGRF-IXCJQBJRSA-N
• XLogP: 5.34
• TPSA: 137.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.79
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate (CID 66792328) is tert-butyl N-[(2R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate is COCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](Cc3ccc(-c4cnc(N)nc4)cc3)NC(=O)OC(C)(C)C)C2)nc2ccccc21.

What is the InChIKey of tert-butyl N-[(2R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate?

The InChIKey is AAYMCNIVRLMGRF-IXCJQBJRSA-N. The full InChI is InChI=1S/C35H45N7O4/c1-35(2,3)46-34(44)39-28(19-24-12-14-25(15-13-24)27-21-37-33(36)38-22-27)20-31(43)41-16-7-9-26(23-41)32-40-29-10-5-6-11-30(29)42(32)17-8-18-45-4/h5-6,10-15,21-22,26,28H,7-9,16-20,23H2,1-4H3,(H,39,44)(H2,36,37,38)/t26-,28-/m1/s1.

What are the key properties of tert-butyl N-[(2R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate?

tert-butyl N-[(2R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate has a molecular weight of 627.79 g/mol, XLogP of 5.34, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 66792328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).