tert-butyl N-[(1S,3S)-3-[[4-tert-butyl-5-methoxy-2-(2-phenylmethoxy-3-pyridinyl)phenyl]methylcarbamoyl]cyclopentyl]carbamate

C35H45N3O5 — CID 68593472

IUPACtert-butyl N-[(1S,3S)-3-[[4-tert-butyl-5-methoxy-2-(2-phenylmethoxy-3-pyridinyl)phenyl]methylcarbamoyl]cyclopentyl]carbamate
SMILESCOc1cc(CNC(=O)[C@H]2CC[C@H](NC(=O)OC(C)(C)C)C2)c(-c2cccnc2OCc2ccccc2)cc1C(C)(C)C
InChIInChI=1S/C35H45N3O5/c1-34(2,3)29-20-28(27-14-11-17-36-32(27)42-22-23-12-9-8-10-13-23)25(19-30(29)41-7)21-37-31(39)24-15-16-26(18-24)38-33(40)43-35(4,5)6/h8-14,17,19-20,24,26H,15-16,18,21-22H2,1-7H3,(H,37,39)(H,38,40)/t24-,26-/m0/s1
InChIKeyBILTWPGZZVPYQK-AHWVRZQESA-N
MW587.76 g/mol
LogP6.94
Rot. Bonds9

About tert-butyl N-[(1S,3S)-3-[[4-tert-butyl-5-methoxy-2-(2-phenylmethoxy-3-pyridinyl)phenyl]methylcarbamoyl]cyclopentyl]carbamate

tert-butyl N-[(1S,3S)-3-[[4-tert-butyl-5-methoxy-2-(2-phenylmethoxy-3-pyridinyl)phenyl]methylcarbamoyl]cyclopentyl]carbamate (PubChem CID 68593472) has the molecular formula C35H45N3O5 and a molecular weight of 587.76 g/mol. Its IUPAC name is tert-butyl N-[(1S,3S)-3-[[4-tert-butyl-5-methoxy-2-(2-phenylmethoxy-3-pyridinyl)phenyl]methylcarbamoyl]cyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,3S)-3-[[4-tert-butyl-5-methoxy-2-(2-phenylmethoxy-3-pyridinyl)phenyl]methylcarbamoyl]cyclopentyl]carbamate
PubChem CID68593472
Molecular FormulaC35H45N3O5
Molecular Weight587.76 g/mol
Exact Mass587.34
IUPAC Nametert-butyl N-[(1S,3S)-3-[[4-tert-butyl-5-methoxy-2-(2-phenylmethoxy-3-pyridinyl)phenyl]methylcarbamoyl]cyclopentyl]carbamate
SMILESCOc1cc(CNC(=O)[C@H]2CC[C@H](NC(=O)OC(C)(C)C)C2)c(-c2cccnc2OCc2ccccc2)cc1C(C)(C)C
InChIInChI=1S/C35H45N3O5/c1-34(2,3)29-20-28(27-14-11-17-36-32(27)42-22-23-12-9-8-10-13-23)25(19-30(29)41-7)21-37-31(39)24-15-16-26(18-24)38-33(40)43-35(4,5)6/h8-14,17,19-20,24,26H,15-16,18,21-22H2,1-7H3,(H,37,39)(H,38,40)/t24-,26-/m0/s1
InChIKeyBILTWPGZZVPYQK-AHWVRZQESA-N
XLogP6.94
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.76
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-tert-butyl-5-methoxy-2-(2-phenylmethoxy-3-pyridinyl)phenyl]acetamide
CID 67378993
4-tert-butyl-5-methoxy-2-(2-phenylmethoxy-3-pyridinyl)benzaldehyde
CID 59309481
tert-butyl N-[(1S,3S)-3-[[(2-phenylacetyl)amino]carbamoyl]cyclopentyl]carbamate
CID 59028706
tert-butyl N-[3-[(2-methoxy-3-pyridinyl)methylamino]cyclobutyl]carbamate
CID 103759532
tert-butyl N-[3-[(2-methoxyphenyl)methylamino]cyclopentyl]carbamate
CID 103719601
tert-butyl N-[(1R,3S)-3-[(3-chlorophenyl)methylcarbamoyl]cyclohexyl]carbamate
CID 124674989
tert-butyl 4-[(3-methoxy-4-phenylmethoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 66587122
(3R)-1-methyl-5-oxo-N-[(2-phenylmethoxy-3-pyridinyl)methyl]pyrrolidine-3-carboxamide
CID 94186224
tert-butyl N-[1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)piperidin-4-yl]carbamate
CID 55736788
benzyl N-[5-[(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-1H-pyrazol-3-yl]carbamate
CID 176998560
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]cyclopropanecarboxamide
CID 9325326
benzyl N-[(1R,3S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopentyl]carbamate
CID 20729715

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,3S)-3-[[4-tert-butyl-5-methoxy-2-(2-phenylmethoxy-3-pyridinyl)phenyl]methylcarbamoyl]cyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,3S)-3-[[4-tert-butyl-5-methoxy-2-(2-phenylmethoxy-3-pyridinyl)phenyl]methylcarbamoyl]cyclopentyl]carbamate (CID 68593472) is tert-butyl N-[(1S,3S)-3-[[4-tert-butyl-5-methoxy-2-(2-phenylmethoxy-3-pyridinyl)phenyl]methylcarbamoyl]cyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,3S)-3-[[4-tert-butyl-5-methoxy-2-(2-phenylmethoxy-3-pyridinyl)phenyl]methylcarbamoyl]cyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,3S)-3-[[4-tert-butyl-5-methoxy-2-(2-phenylmethoxy-3-pyridinyl)phenyl]methylcarbamoyl]cyclopentyl]carbamate is COc1cc(CNC(=O)[C@H]2CC[C@H](NC(=O)OC(C)(C)C)C2)c(-c2cccnc2OCc2ccccc2)cc1C(C)(C)C.
What is the InChIKey of tert-butyl N-[(1S,3S)-3-[[4-tert-butyl-5-methoxy-2-(2-phenylmethoxy-3-pyridinyl)phenyl]methylcarbamoyl]cyclopentyl]carbamate?
The InChIKey is BILTWPGZZVPYQK-AHWVRZQESA-N. The full InChI is InChI=1S/C35H45N3O5/c1-34(2,3)29-20-28(27-14-11-17-36-32(27)42-22-23-12-9-8-10-13-23)25(19-30(29)41-7)21-37-31(39)24-15-16-26(18-24)38-33(40)43-35(4,5)6/h8-14,17,19-20,24,26H,15-16,18,21-22H2,1-7H3,(H,37,39)(H,38,40)/t24-,26-/m0/s1.
What are the key properties of tert-butyl N-[(1S,3S)-3-[[4-tert-butyl-5-methoxy-2-(2-phenylmethoxy-3-pyridinyl)phenyl]methylcarbamoyl]cyclopentyl]carbamate?
tert-butyl N-[(1S,3S)-3-[[4-tert-butyl-5-methoxy-2-(2-phenylmethoxy-3-pyridinyl)phenyl]methylcarbamoyl]cyclopentyl]carbamate has a molecular weight of 587.76 g/mol, XLogP of 6.94, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,3S)-3-[[4-tert-butyl-5-methoxy-2-(2-phenylmethoxy-3-pyridinyl)phenyl]methylcarbamoyl]cyclopentyl]carbamate is sourced from PubChem (CID 68593472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).