tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[6-phenyl-3-(phenylmethoxycarbonylamino)-2-pyridinyl]carbamate

C29H33N3O6 — CID 59627868

IUPACtert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[6-phenyl-3-(phenylmethoxycarbonylamino)-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nc(-c2ccccc2)ccc1NC(=O)OCc1ccccc1
InChIInChI=1S/C29H33N3O6/c1-28(2,3)37-26(34)32(27(35)38-29(4,5)6)24-23(18-17-22(30-24)21-15-11-8-12-16-21)31-25(33)36-19-20-13-9-7-10-14-20/h7-18H,19H2,1-6H3,(H,31,33)
InChIKeyMLNUVUBQQGUURB-UHFFFAOYSA-N
MW519.60 g/mol
LogP7.17
Rot. Bonds5

About tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[6-phenyl-3-(phenylmethoxycarbonylamino)-2-pyridinyl]carbamate

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[6-phenyl-3-(phenylmethoxycarbonylamino)-2-pyridinyl]carbamate (PubChem CID 59627868) has the molecular formula C29H33N3O6 and a molecular weight of 519.60 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[6-phenyl-3-(phenylmethoxycarbonylamino)-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[6-phenyl-3-(phenylmethoxycarbonylamino)-2-pyridinyl]carbamate
PubChem CID59627868
Molecular FormulaC29H33N3O6
Molecular Weight519.60 g/mol
Exact Mass519.24
IUPAC Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[6-phenyl-3-(phenylmethoxycarbonylamino)-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nc(-c2ccccc2)ccc1NC(=O)OCc1ccccc1
InChIInChI=1S/C29H33N3O6/c1-28(2,3)37-26(34)32(27(35)38-29(4,5)6)24-23(18-17-22(30-24)21-15-11-8-12-16-21)31-25(33)36-19-20-13-9-7-10-14-20/h7-18H,19H2,1-6H3,(H,31,33)
InChIKeyMLNUVUBQQGUURB-UHFFFAOYSA-N
XLogP7.17
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.60
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-3-[acetyloxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate
CID 170214413
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)benzoic acid
CID 23290973
methyl (2S)-3-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate
CID 57007906
ditert-butyl 2-[5-fluoro-2-(phenylmethoxycarbonylamino)phenyl]propanedioate
CID 101123837
methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 70111006
tert-butyl N-[2-amino-3-(phenylmethoxycarbonylamino)propyl]-N-propylcarbamate
CID 118230319
tert-butyl N-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(2S)-2-(phenylmethoxycarbonylamino)propyl]carbamate
CID 59684355
benzyl N-[(2S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]heptan-2-yl]carbamate
CID 59028964
benzyl N-[(2S)-4-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxopentan-2-yl]carbamate
CID 162739094
tert-butyl N-(1-benzyl-4-phenylimidazol-2-yl)-N-methylcarbamate
CID 90795645
benzyl N-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]carbamate
CID 175450786
tert-butyl N-(benzylamino)-N-[(2S,3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]carbamate
CID 67671649

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[6-phenyl-3-(phenylmethoxycarbonylamino)-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[6-phenyl-3-(phenylmethoxycarbonylamino)-2-pyridinyl]carbamate (CID 59627868) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[6-phenyl-3-(phenylmethoxycarbonylamino)-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[6-phenyl-3-(phenylmethoxycarbonylamino)-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[6-phenyl-3-(phenylmethoxycarbonylamino)-2-pyridinyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nc(-c2ccccc2)ccc1NC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[6-phenyl-3-(phenylmethoxycarbonylamino)-2-pyridinyl]carbamate?
The InChIKey is MLNUVUBQQGUURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O6/c1-28(2,3)37-26(34)32(27(35)38-29(4,5)6)24-23(18-17-22(30-24)21-15-11-8-12-16-21)31-25(33)36-19-20-13-9-7-10-14-20/h7-18H,19H2,1-6H3,(H,31,33).
What are the key properties of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[6-phenyl-3-(phenylmethoxycarbonylamino)-2-pyridinyl]carbamate?
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[6-phenyl-3-(phenylmethoxycarbonylamino)-2-pyridinyl]carbamate has a molecular weight of 519.60 g/mol, XLogP of 7.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[6-phenyl-3-(phenylmethoxycarbonylamino)-2-pyridinyl]carbamate is sourced from PubChem (CID 59627868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).