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

C35H44N4O4 — CID 86761538

IUPACtert-butyl N-[(2R)-4-[(3R)-3-[2-(3-methoxypropyl)benzimidazol-1-yl]piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamate
SMILESCOCCCc1nc2ccccc2n1[C@@H]1CCCN(C(=O)C[C@@H](Cc2ccc3ccccc3c2)NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C35H44N4O4/c1-35(2,3)43-34(41)36-28(22-25-17-18-26-11-5-6-12-27(26)21-25)23-33(40)38-19-9-13-29(24-38)39-31-15-8-7-14-30(31)37-32(39)16-10-20-42-4/h5-8,11-12,14-15,17-18,21,28-29H,9-10,13,16,19-20,22-24H2,1-4H3,(H,36,41)/t28-,29-/m1/s1
InChIKeyCGYXWMAYISSYHM-FQLXRVMXSA-N
MW584.76 g/mol
LogP6.46
Rot. Bonds10

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

tert-butyl N-[(2R)-4-[(3R)-3-[2-(3-methoxypropyl)benzimidazol-1-yl]piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamate (PubChem CID 86761538) has the molecular formula C35H44N4O4 and a molecular weight of 584.76 g/mol. Its IUPAC name is tert-butyl N-[(2R)-4-[(3R)-3-[2-(3-methoxypropyl)benzimidazol-1-yl]piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-4-[(3R)-3-[2-(3-methoxypropyl)benzimidazol-1-yl]piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamate
PubChem CID86761538
Molecular FormulaC35H44N4O4
Molecular Weight584.76 g/mol
Exact Mass584.34
IUPAC Nametert-butyl N-[(2R)-4-[(3R)-3-[2-(3-methoxypropyl)benzimidazol-1-yl]piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamate
SMILESCOCCCc1nc2ccccc2n1[C@@H]1CCCN(C(=O)C[C@@H](Cc2ccc3ccccc3c2)NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C35H44N4O4/c1-35(2,3)43-34(41)36-28(22-25-17-18-26-11-5-6-12-27(26)21-25)23-33(40)38-19-9-13-29(24-38)39-31-15-8-7-14-30(31)37-32(39)16-10-20-42-4/h5-8,11-12,14-15,17-18,21,28-29H,9-10,13,16,19-20,22-24H2,1-4H3,(H,36,41)/t28-,29-/m1/s1
InChIKeyCGYXWMAYISSYHM-FQLXRVMXSA-N
XLogP6.46
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.76
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-4-[(3R)-3-[2-(3-methoxypropyl)benzimidazol-1-yl]piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-4-[(3R)-3-[2-(3-methoxypropyl)benzimidazol-1-yl]piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamate (CID 86761538) is tert-butyl N-[(2R)-4-[(3R)-3-[2-(3-methoxypropyl)benzimidazol-1-yl]piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-4-[(3R)-3-[2-(3-methoxypropyl)benzimidazol-1-yl]piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-4-[(3R)-3-[2-(3-methoxypropyl)benzimidazol-1-yl]piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamate is COCCCc1nc2ccccc2n1[C@@H]1CCCN(C(=O)C[C@@H](Cc2ccc3ccccc3c2)NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[(2R)-4-[(3R)-3-[2-(3-methoxypropyl)benzimidazol-1-yl]piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamate?
The InChIKey is CGYXWMAYISSYHM-FQLXRVMXSA-N. The full InChI is InChI=1S/C35H44N4O4/c1-35(2,3)43-34(41)36-28(22-25-17-18-26-11-5-6-12-27(26)21-25)23-33(40)38-19-9-13-29(24-38)39-31-15-8-7-14-30(31)37-32(39)16-10-20-42-4/h5-8,11-12,14-15,17-18,21,28-29H,9-10,13,16,19-20,22-24H2,1-4H3,(H,36,41)/t28-,29-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-4-[(3R)-3-[2-(3-methoxypropyl)benzimidazol-1-yl]piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamate?
tert-butyl N-[(2R)-4-[(3R)-3-[2-(3-methoxypropyl)benzimidazol-1-yl]piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamate has a molecular weight of 584.76 g/mol, XLogP of 6.46, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-4-[(3R)-3-[2-(3-methoxypropyl)benzimidazol-1-yl]piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 86761538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).