benzyl 3-[(2R)-2-methyl-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propyl]indole-1-carboxylate

C35H32N2O6 — CID 10769498

IUPACbenzyl 3-[(2R)-2-methyl-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propyl]indole-1-carboxylate
SMILESC[C@](Cc1cn(C(=O)OCc2ccccc2)c2ccccc12)(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C35H32N2O6/c1-35(32(38)41-23-26-13-5-2-6-14-26,36-33(39)42-24-27-15-7-3-8-16-27)21-29-22-37(31-20-12-11-19-30(29)31)34(40)43-25-28-17-9-4-10-18-28/h2-20,22H,21,23-25H2,1H3,(H,36,39)/t35-/m1/s1
InChIKeyOSPYEOVNWSBSCH-PGUFJCEWSA-N
MW576.65 g/mol
LogP6.80
Rot. Bonds10

About benzyl 3-[(2R)-2-methyl-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propyl]indole-1-carboxylate

benzyl 3-[(2R)-2-methyl-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propyl]indole-1-carboxylate (PubChem CID 10769498) has the molecular formula C35H32N2O6 and a molecular weight of 576.65 g/mol. Its IUPAC name is benzyl 3-[(2R)-2-methyl-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propyl]indole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[(2R)-2-methyl-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propyl]indole-1-carboxylate
PubChem CID10769498
Molecular FormulaC35H32N2O6
Molecular Weight576.65 g/mol
Exact Mass576.23
IUPAC Namebenzyl 3-[(2R)-2-methyl-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propyl]indole-1-carboxylate
SMILESC[C@](Cc1cn(C(=O)OCc2ccccc2)c2ccccc12)(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C35H32N2O6/c1-35(32(38)41-23-26-13-5-2-6-14-26,36-33(39)42-24-27-15-7-3-8-16-27)21-29-22-37(31-20-12-11-19-30(29)31)34(40)43-25-28-17-9-4-10-18-28/h2-20,22H,21,23-25H2,1H3,(H,36,39)/t35-/m1/s1
InChIKeyOSPYEOVNWSBSCH-PGUFJCEWSA-N
XLogP6.80
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.65
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl 3-[(2R)-2-methyl-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propyl]indole-1-carboxylate with MolForge

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Related Compounds

methyl (2R)-2-methyl-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 140762631
1-phenylmethoxycarbonylindole-3-carboxylate
CID 86198178
methyl 3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]indole-1-carboxylate
CID 10813513
benzyl N-[(2R)-1-(tert-butylamino)-2-methyl-1-oxo-3-phenylpropan-2-yl]carbamate
CID 11152854
benzyl (2R)-3-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11833827
benzyl 3-[(Z)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxoprop-1-enyl]indole-1-carboxylate
CID 101204984
CID 70206677
CID 70206677
tert-butyl 3-[3-methoxy-3-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl]indole-1-carboxylate
CID 59360980
2-(1-methoxycarbonylindol-3-yl)acetic acid
CID 58375530
dimethyl 2-methoxy-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]propanedioate
CID 10572537
tert-butyl 3-[(5R)-2-methoxycarbonyl-7-methyl-4-oxo-5-(phenylmethoxycarbonylamino)octyl]indole-1-carboxylate
CID 159256167
methyl 3-(aminomethyl)indole-1-carboxylate
CID 155065457

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(2R)-2-methyl-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propyl]indole-1-carboxylate?
The IUPAC name of benzyl 3-[(2R)-2-methyl-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propyl]indole-1-carboxylate (CID 10769498) is benzyl 3-[(2R)-2-methyl-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propyl]indole-1-carboxylate.
What is the SMILES notation for benzyl 3-[(2R)-2-methyl-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propyl]indole-1-carboxylate?
The canonical SMILES for benzyl 3-[(2R)-2-methyl-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propyl]indole-1-carboxylate is C[C@](Cc1cn(C(=O)OCc2ccccc2)c2ccccc12)(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-[(2R)-2-methyl-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propyl]indole-1-carboxylate?
The InChIKey is OSPYEOVNWSBSCH-PGUFJCEWSA-N. The full InChI is InChI=1S/C35H32N2O6/c1-35(32(38)41-23-26-13-5-2-6-14-26,36-33(39)42-24-27-15-7-3-8-16-27)21-29-22-37(31-20-12-11-19-30(29)31)34(40)43-25-28-17-9-4-10-18-28/h2-20,22H,21,23-25H2,1H3,(H,36,39)/t35-/m1/s1.
What are the key properties of benzyl 3-[(2R)-2-methyl-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propyl]indole-1-carboxylate?
benzyl 3-[(2R)-2-methyl-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propyl]indole-1-carboxylate has a molecular weight of 576.65 g/mol, XLogP of 6.80, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(2R)-2-methyl-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propyl]indole-1-carboxylate is sourced from PubChem (CID 10769498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).