dimethyl 2-[(9-phenylfluoren-9-yl)amino]-3-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]butanedioate

C41H37N3O8 — CID 5199772

IUPACdimethyl 2-[(9-phenylfluoren-9-yl)amino]-3-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]butanedioate
SMILESCOC(=O)C(NC1(c2ccccc2)c2ccccc2-c2ccccc21)C(C(=O)OC)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C41H37N3O8/c1-49-37(45)35(42-41(30-20-10-5-11-21-30)33-24-14-12-22-31(33)32-23-13-15-25-34(32)41)36(38(46)50-2)44(40(48)52-27-29-18-8-4-9-19-29)43-39(47)51-26-28-16-6-3-7-17-28/h3-25,35-36,42H,26-27H2,1-2H3,(H,43,47)
InChIKeyOYRSWVWOSZFOMX-UHFFFAOYSA-N
MW699.76 g/mol
LogP6.11
Rot. Bonds11

About dimethyl 2-[(9-phenylfluoren-9-yl)amino]-3-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]butanedioate

dimethyl 2-[(9-phenylfluoren-9-yl)amino]-3-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]butanedioate (PubChem CID 5199772) has the molecular formula C41H37N3O8 and a molecular weight of 699.76 g/mol. Its IUPAC name is dimethyl 2-[(9-phenylfluoren-9-yl)amino]-3-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]butanedioate.

Molecular Properties

Compound Namedimethyl 2-[(9-phenylfluoren-9-yl)amino]-3-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]butanedioate
PubChem CID5199772
Molecular FormulaC41H37N3O8
Molecular Weight699.76 g/mol
Exact Mass699.26
IUPAC Namedimethyl 2-[(9-phenylfluoren-9-yl)amino]-3-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]butanedioate
SMILESCOC(=O)C(NC1(c2ccccc2)c2ccccc2-c2ccccc21)C(C(=O)OC)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C41H37N3O8/c1-49-37(45)35(42-41(30-20-10-5-11-21-30)33-24-14-12-22-31(33)32-23-13-15-25-34(32)41)36(38(46)50-2)44(40(48)52-27-29-18-8-4-9-19-29)43-39(47)51-26-28-16-6-3-7-17-28/h3-25,35-36,42H,26-27H2,1-2H3,(H,43,47)
InChIKeyOYRSWVWOSZFOMX-UHFFFAOYSA-N
XLogP6.11
TPSA132.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.76
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze dimethyl 2-[(9-phenylfluoren-9-yl)amino]-3-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]butanedioate with MolForge

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Related Compounds

(3S)-2-methyl-4-oxo-3-[(9-phenylfluoren-9-yl)amino]-4-phenylmethoxybutanoic acid
CID 141334405
1-O-benzyl 4-O-methyl 2-[(9-phenylfluoren-9-yl)amino]butanedioate
CID 66648507
methyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate
CID 59302378
benzyl N-[(2R)-1-ethoxy-1-(phenylmethoxycarbonylamino)propan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
CID 122224620
methyl 3-(4-methoxyphenyl)-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate
CID 143560120
phenyl 2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate
CID 101057216
benzyl (2S)-3-methyl-2-[2-[(9-phenylfluoren-9-yl)amino]pent-4-enoylamino]butanoate
CID 59958820
4-hydroxy-3-methyl-2-[(9-phenylfluoren-9-yl)amino]butanamide
CID 142746764
benzyl N-(6-hydroxy-2-methylhexan-3-yl)-N-(phenylmethoxycarbonylamino)carbamate
CID 102125378
1-O-ethyl 5-O-methyl (4R)-4-[(9-phenylfluoren-9-yl)amino]-2-propanoylpentanedioate
CID 101072579
methyl 3-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)-2-[(9-phenylfluoren-9-yl)amino]propanoate
CID 10416615
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(9-phenylfluoren-9-yl)amino]-3-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]butanedioate?
The IUPAC name of dimethyl 2-[(9-phenylfluoren-9-yl)amino]-3-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]butanedioate (CID 5199772) is dimethyl 2-[(9-phenylfluoren-9-yl)amino]-3-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]butanedioate.
What is the SMILES notation for dimethyl 2-[(9-phenylfluoren-9-yl)amino]-3-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]butanedioate?
The canonical SMILES for dimethyl 2-[(9-phenylfluoren-9-yl)amino]-3-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]butanedioate is COC(=O)C(NC1(c2ccccc2)c2ccccc2-c2ccccc21)C(C(=O)OC)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of dimethyl 2-[(9-phenylfluoren-9-yl)amino]-3-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]butanedioate?
The InChIKey is OYRSWVWOSZFOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H37N3O8/c1-49-37(45)35(42-41(30-20-10-5-11-21-30)33-24-14-12-22-31(33)32-23-13-15-25-34(32)41)36(38(46)50-2)44(40(48)52-27-29-18-8-4-9-19-29)43-39(47)51-26-28-16-6-3-7-17-28/h3-25,35-36,42H,26-27H2,1-2H3,(H,43,47).
What are the key properties of dimethyl 2-[(9-phenylfluoren-9-yl)amino]-3-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]butanedioate?
dimethyl 2-[(9-phenylfluoren-9-yl)amino]-3-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]butanedioate has a molecular weight of 699.76 g/mol, XLogP of 6.11, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(9-phenylfluoren-9-yl)amino]-3-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]butanedioate is sourced from PubChem (CID 5199772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).