9H-fluoren-9-ylmethyl N-[[4-[[[4-carbamoyloxy-2-[(3,4-difluorophenyl)methyl]-4-methylpentanoyl]amino]methyl]phenyl]methyl]carbamate

C37H37F2N3O5 — CID 174804185

IUPAC9H-fluoren-9-ylmethyl N-[[4-[[[4-carbamoyloxy-2-[(3,4-difluorophenyl)methyl]-4-methylpentanoyl]amino]methyl]phenyl]methyl]carbamate
SMILESCC(C)(CC(Cc1ccc(F)c(F)c1)C(=O)NCc1ccc(CNC(=O)OCC2c3ccccc3-c3ccccc32)cc1)OC(N)=O
InChIInChI=1S/C37H37F2N3O5/c1-37(2,47-35(40)44)19-26(17-25-15-16-32(38)33(39)18-25)34(43)41-20-23-11-13-24(14-12-23)21-42-36(45)46-22-31-29-9-5-3-7-27(29)28-8-4-6-10-30(28)31/h3-16,18,26,31H,17,19-22H2,1-2H3,(H2,40,44)(H,41,43)(H,42,45)
InChIKeyYDHXYQKUVMCWSO-UHFFFAOYSA-N
MW641.72 g/mol
LogP6.74
Rot. Bonds12

About 9H-fluoren-9-ylmethyl N-[[4-[[[4-carbamoyloxy-2-[(3,4-difluorophenyl)methyl]-4-methylpentanoyl]amino]methyl]phenyl]methyl]carbamate

9H-fluoren-9-ylmethyl N-[[4-[[[4-carbamoyloxy-2-[(3,4-difluorophenyl)methyl]-4-methylpentanoyl]amino]methyl]phenyl]methyl]carbamate (PubChem CID 174804185) has the molecular formula C37H37F2N3O5 and a molecular weight of 641.72 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[[4-[[[4-carbamoyloxy-2-[(3,4-difluorophenyl)methyl]-4-methylpentanoyl]amino]methyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[[4-[[[4-carbamoyloxy-2-[(3,4-difluorophenyl)methyl]-4-methylpentanoyl]amino]methyl]phenyl]methyl]carbamate
PubChem CID174804185
Molecular FormulaC37H37F2N3O5
Molecular Weight641.72 g/mol
Exact Mass641.27
IUPAC Name9H-fluoren-9-ylmethyl N-[[4-[[[4-carbamoyloxy-2-[(3,4-difluorophenyl)methyl]-4-methylpentanoyl]amino]methyl]phenyl]methyl]carbamate
SMILESCC(C)(CC(Cc1ccc(F)c(F)c1)C(=O)NCc1ccc(CNC(=O)OCC2c3ccccc3-c3ccccc32)cc1)OC(N)=O
InChIInChI=1S/C37H37F2N3O5/c1-37(2,47-35(40)44)19-26(17-25-15-16-32(38)33(39)18-25)34(43)41-20-23-11-13-24(14-12-23)21-42-36(45)46-22-31-29-9-5-3-7-27(29)28-8-4-6-10-30(28)31/h3-16,18,26,31H,17,19-22H2,1-2H3,(H2,40,44)(H,41,43)(H,42,45)
InChIKeyYDHXYQKUVMCWSO-UHFFFAOYSA-N
XLogP6.74
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.72
LogP ≤ 56.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 9H-fluoren-9-ylmethyl N-[[4-[[[4-carbamoyloxy-2-[(3,4-difluorophenyl)methyl]-4-methylpentanoyl]amino]methyl]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

9H-fluoren-9-ylmethyl N-[[4-[[[2-[[2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-3-(3,4-difluorophenyl)propanoyl]amino]methyl]phenyl]methyl]carbamate;hydrochloride
CID 71185899
9H-fluoren-9-ylmethyl N-[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(3,4-difluorophenyl)propyl]carbamate
CID 10580308
2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(3,4,5-trifluorophenyl)propanoic acid
CID 165471628
methyl 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoate
CID 24720878
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-fluoro-3-methoxyphenyl)propanoic acid
CID 172894149
2-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenoxy]propanoic acid
CID 167718170
9H-fluoren-9-ylmethyl N-[3-(3,4-difluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170833755
methyl 4-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]benzoate
CID 102121065
(2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(4-methoxyphenyl)propanoic acid
CID 7014947
5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-methylbenzoic acid
CID 172639206
(2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-[3-(2-methylpropyl)phenyl]propanoic acid
CID 170899360
4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 118340093

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[[4-[[[4-carbamoyloxy-2-[(3,4-difluorophenyl)methyl]-4-methylpentanoyl]amino]methyl]phenyl]methyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[[4-[[[4-carbamoyloxy-2-[(3,4-difluorophenyl)methyl]-4-methylpentanoyl]amino]methyl]phenyl]methyl]carbamate (CID 174804185) is 9H-fluoren-9-ylmethyl N-[[4-[[[4-carbamoyloxy-2-[(3,4-difluorophenyl)methyl]-4-methylpentanoyl]amino]methyl]phenyl]methyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[[4-[[[4-carbamoyloxy-2-[(3,4-difluorophenyl)methyl]-4-methylpentanoyl]amino]methyl]phenyl]methyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[[4-[[[4-carbamoyloxy-2-[(3,4-difluorophenyl)methyl]-4-methylpentanoyl]amino]methyl]phenyl]methyl]carbamate is CC(C)(CC(Cc1ccc(F)c(F)c1)C(=O)NCc1ccc(CNC(=O)OCC2c3ccccc3-c3ccccc32)cc1)OC(N)=O.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[[4-[[[4-carbamoyloxy-2-[(3,4-difluorophenyl)methyl]-4-methylpentanoyl]amino]methyl]phenyl]methyl]carbamate?
The InChIKey is YDHXYQKUVMCWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37F2N3O5/c1-37(2,47-35(40)44)19-26(17-25-15-16-32(38)33(39)18-25)34(43)41-20-23-11-13-24(14-12-23)21-42-36(45)46-22-31-29-9-5-3-7-27(29)28-8-4-6-10-30(28)31/h3-16,18,26,31H,17,19-22H2,1-2H3,(H2,40,44)(H,41,43)(H,42,45).
What are the key properties of 9H-fluoren-9-ylmethyl N-[[4-[[[4-carbamoyloxy-2-[(3,4-difluorophenyl)methyl]-4-methylpentanoyl]amino]methyl]phenyl]methyl]carbamate?
9H-fluoren-9-ylmethyl N-[[4-[[[4-carbamoyloxy-2-[(3,4-difluorophenyl)methyl]-4-methylpentanoyl]amino]methyl]phenyl]methyl]carbamate has a molecular weight of 641.72 g/mol, XLogP of 6.74, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[[4-[[[4-carbamoyloxy-2-[(3,4-difluorophenyl)methyl]-4-methylpentanoyl]amino]methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 174804185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).