tert-butyl N-[[3-[5-chloro-2-[2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)ethylcarbamoyl]-5-phenylphenyl]phenoxy]phenyl]methyl]carbamate

C48H44ClN3O6 — CID 139834563

IUPACtert-butyl N-[[3-[5-chloro-2-[2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)ethylcarbamoyl]-5-phenylphenyl]phenoxy]phenyl]methyl]carbamate
SMILESCC(NC(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)c1ccc(-c2ccccc2)cc1-c1ccc(Cl)cc1Oc1cccc(CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C48H44ClN3O6/c1-30(52-47(55)56-29-43-38-19-10-8-17-36(38)37-18-9-11-20-39(37)43)51-45(53)41-23-21-33(32-14-6-5-7-15-32)26-42(41)40-24-22-34(49)27-44(40)57-35-16-12-13-31(25-35)28-50-46(54)58-48(2,3)4/h5-27,30,43H,28-29H2,1-4H3,(H,50,54)(H,51,53)(H,52,55)
InChIKeyVUMHBOVVDFHTPN-UHFFFAOYSA-N
MW794.35 g/mol
LogP11.11
Rot. Bonds11

About tert-butyl N-[[3-[5-chloro-2-[2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)ethylcarbamoyl]-5-phenylphenyl]phenoxy]phenyl]methyl]carbamate

tert-butyl N-[[3-[5-chloro-2-[2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)ethylcarbamoyl]-5-phenylphenyl]phenoxy]phenyl]methyl]carbamate (PubChem CID 139834563) has the molecular formula C48H44ClN3O6 and a molecular weight of 794.35 g/mol. Its IUPAC name is tert-butyl N-[[3-[5-chloro-2-[2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)ethylcarbamoyl]-5-phenylphenyl]phenoxy]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[5-chloro-2-[2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)ethylcarbamoyl]-5-phenylphenyl]phenoxy]phenyl]methyl]carbamate
PubChem CID139834563
Molecular FormulaC48H44ClN3O6
Molecular Weight794.35 g/mol
Exact Mass793.29
IUPAC Nametert-butyl N-[[3-[5-chloro-2-[2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)ethylcarbamoyl]-5-phenylphenyl]phenoxy]phenyl]methyl]carbamate
SMILESCC(NC(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)c1ccc(-c2ccccc2)cc1-c1ccc(Cl)cc1Oc1cccc(CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C48H44ClN3O6/c1-30(52-47(55)56-29-43-38-19-10-8-17-36(38)37-18-9-11-20-39(37)43)51-45(53)41-23-21-33(32-14-6-5-7-15-32)26-42(41)40-24-22-34(49)27-44(40)57-35-16-12-13-31(25-35)28-50-46(54)58-48(2,3)4/h5-27,30,43H,28-29H2,1-4H3,(H,50,54)(H,51,53)(H,52,55)
InChIKeyVUMHBOVVDFHTPN-UHFFFAOYSA-N
XLogP11.11
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.35
LogP ≤ 511.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl N-[[3-[5-chloro-2-[2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)ethylcarbamoyl]-5-phenylphenyl]phenoxy]phenyl]methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[4-chloro-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-N-(4-phenylbenzoyl)anilino]acetate
CID 21072930
tert-butyl N-[[3-[5-chloro-2-[2-[2-[(2-fluorophenyl)methylamino]butanoylcarbamoyl]-5-nitrophenyl]phenoxy]phenyl]methyl]carbamate
CID 139834477
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methoxyphenyl)propanoate
CID 11038063
3-[4-(4-chlorophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 68765379
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87298150
9H-fluoren-9-ylmethyl N-[[3-(4-formylphenyl)phenyl]methyl]carbamate
CID 87430743
9H-fluoren-9-ylmethyl N-[[3-(3-aminophenyl)phenyl]methyl]carbamate
CID 11975088
(2,4,5-trichlorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 164674535
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 7018222
2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-iodopropanoic acid
CID 166644004
tert-butyl N-[(5R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)hexyl]carbamate
CID 129024055
9H-fluoren-9-ylmethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 10961226

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[5-chloro-2-[2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)ethylcarbamoyl]-5-phenylphenyl]phenoxy]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[5-chloro-2-[2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)ethylcarbamoyl]-5-phenylphenyl]phenoxy]phenyl]methyl]carbamate (CID 139834563) is tert-butyl N-[[3-[5-chloro-2-[2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)ethylcarbamoyl]-5-phenylphenyl]phenoxy]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[5-chloro-2-[2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)ethylcarbamoyl]-5-phenylphenyl]phenoxy]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[5-chloro-2-[2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)ethylcarbamoyl]-5-phenylphenyl]phenoxy]phenyl]methyl]carbamate is CC(NC(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)c1ccc(-c2ccccc2)cc1-c1ccc(Cl)cc1Oc1cccc(CNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[[3-[5-chloro-2-[2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)ethylcarbamoyl]-5-phenylphenyl]phenoxy]phenyl]methyl]carbamate?
The InChIKey is VUMHBOVVDFHTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H44ClN3O6/c1-30(52-47(55)56-29-43-38-19-10-8-17-36(38)37-18-9-11-20-39(37)43)51-45(53)41-23-21-33(32-14-6-5-7-15-32)26-42(41)40-24-22-34(49)27-44(40)57-35-16-12-13-31(25-35)28-50-46(54)58-48(2,3)4/h5-27,30,43H,28-29H2,1-4H3,(H,50,54)(H,51,53)(H,52,55).
What are the key properties of tert-butyl N-[[3-[5-chloro-2-[2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)ethylcarbamoyl]-5-phenylphenyl]phenoxy]phenyl]methyl]carbamate?
tert-butyl N-[[3-[5-chloro-2-[2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)ethylcarbamoyl]-5-phenylphenyl]phenoxy]phenyl]methyl]carbamate has a molecular weight of 794.35 g/mol, XLogP of 11.11, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[5-chloro-2-[2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)ethylcarbamoyl]-5-phenylphenyl]phenoxy]phenyl]methyl]carbamate is sourced from PubChem (CID 139834563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).