methyl 3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]-6-(phenylmethoxycarbonylamino)pyridine-2-carboxylate

C29H33N3O7 — CID 170553350

IUPACmethyl 3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]-6-(phenylmethoxycarbonylamino)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(NC(=O)OCc2ccccc2)ccc1OC[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H33N3O7/c1-29(2,3)39-28(35)30-22(17-20-11-7-5-8-12-20)19-37-23-15-16-24(31-25(23)26(33)36-4)32-27(34)38-18-21-13-9-6-10-14-21/h5-16,22H,17-19H2,1-4H3,(H,30,35)(H,31,32,34)/t22-/m1/s1
InChIKeySADQADCDAJRZNC-JOCHJYFZSA-N
MW535.60 g/mol
LogP5.13
Rot. Bonds10

About methyl 3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]-6-(phenylmethoxycarbonylamino)pyridine-2-carboxylate

methyl 3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]-6-(phenylmethoxycarbonylamino)pyridine-2-carboxylate (PubChem CID 170553350) has the molecular formula C29H33N3O7 and a molecular weight of 535.60 g/mol. Its IUPAC name is methyl 3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]-6-(phenylmethoxycarbonylamino)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]-6-(phenylmethoxycarbonylamino)pyridine-2-carboxylate
PubChem CID170553350
Molecular FormulaC29H33N3O7
Molecular Weight535.60 g/mol
Exact Mass535.23
IUPAC Namemethyl 3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]-6-(phenylmethoxycarbonylamino)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(NC(=O)OCc2ccccc2)ccc1OC[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H33N3O7/c1-29(2,3)39-28(35)30-22(17-20-11-7-5-8-12-20)19-37-23-15-16-24(31-25(23)26(33)36-4)32-27(34)38-18-21-13-9-6-10-14-21/h5-16,22H,17-19H2,1-4H3,(H,30,35)(H,31,32,34)/t22-/m1/s1
InChIKeySADQADCDAJRZNC-JOCHJYFZSA-N
XLogP5.13
TPSA125.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.60
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]-6-(phenylmethoxycarbonylamino)pyridine-2-carboxylate with MolForge

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Related Compounds

methyl 6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]isoquinoline-5-carboxylate
CID 175481359
tert-butyl N-(1-phenyl-3-phenylmethoxypropan-2-yl)carbamate
CID 23245831
tert-butyl N-[(2R)-1-methoxy-3-phenylpropan-2-yl]carbamate
CID 162715602
4,5-dimethoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]benzoic acid
CID 174204714
tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropan-2-yl]carbamate
CID 11314550
tert-butyl N-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]selanyl-3-phenylpropan-2-yl]carbamate
CID 102155876
methyl 3-[3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyridine-4-carboxylate
CID 126642031
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;sulfane
CID 159653133
(2S,3R)-3-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoic acid;(2R,3S)-3-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 159273376
1-O-methyl 4-O-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2R)-2-(phenoxycarbonylamino)-3-phenylpropyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2R)-3-phenyl-2-(propan-2-yloxycarbonylamino)propyl] (E)-but-2-enedioate
CID 158951208
tert-butyl N-[1-bromo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 19261588

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]-6-(phenylmethoxycarbonylamino)pyridine-2-carboxylate?
The IUPAC name of methyl 3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]-6-(phenylmethoxycarbonylamino)pyridine-2-carboxylate (CID 170553350) is methyl 3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]-6-(phenylmethoxycarbonylamino)pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]-6-(phenylmethoxycarbonylamino)pyridine-2-carboxylate?
The canonical SMILES for methyl 3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]-6-(phenylmethoxycarbonylamino)pyridine-2-carboxylate is COC(=O)c1nc(NC(=O)OCc2ccccc2)ccc1OC[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]-6-(phenylmethoxycarbonylamino)pyridine-2-carboxylate?
The InChIKey is SADQADCDAJRZNC-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H33N3O7/c1-29(2,3)39-28(35)30-22(17-20-11-7-5-8-12-20)19-37-23-15-16-24(31-25(23)26(33)36-4)32-27(34)38-18-21-13-9-6-10-14-21/h5-16,22H,17-19H2,1-4H3,(H,30,35)(H,31,32,34)/t22-/m1/s1.
What are the key properties of methyl 3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]-6-(phenylmethoxycarbonylamino)pyridine-2-carboxylate?
methyl 3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]-6-(phenylmethoxycarbonylamino)pyridine-2-carboxylate has a molecular weight of 535.60 g/mol, XLogP of 5.13, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]-6-(phenylmethoxycarbonylamino)pyridine-2-carboxylate is sourced from PubChem (CID 170553350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).