9H-fluoren-9-ylmethyl N-[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(3,4-difluorophenyl)propyl]carbamate

C33H31F2N3O3 — CID 10580308

IUPAC9H-fluoren-9-ylmethyl N-[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(3,4-difluorophenyl)propyl]carbamate
SMILESN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)Cc1ccc(F)c(F)c1
InChIInChI=1S/C33H31F2N3O3/c34-29-15-14-22(17-30(29)35)16-23(38-32(39)31(36)18-21-8-2-1-3-9-21)19-37-33(40)41-20-28-26-12-6-4-10-24(26)25-11-5-7-13-27(25)28/h1-15,17,23,28,31H,16,18-20,36H2,(H,37,40)(H,38,39)/t23-,31+/m1/s1
InChIKeyCNALJOYOISGWHY-IPBJYNAHSA-N
MW555.63 g/mol
LogP5.10
Rot. Bonds10

About 9H-fluoren-9-ylmethyl N-[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(3,4-difluorophenyl)propyl]carbamate

9H-fluoren-9-ylmethyl N-[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(3,4-difluorophenyl)propyl]carbamate (PubChem CID 10580308) has the molecular formula C33H31F2N3O3 and a molecular weight of 555.63 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(3,4-difluorophenyl)propyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(3,4-difluorophenyl)propyl]carbamate
PubChem CID10580308
Molecular FormulaC33H31F2N3O3
Molecular Weight555.63 g/mol
Exact Mass555.23
IUPAC Name9H-fluoren-9-ylmethyl N-[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(3,4-difluorophenyl)propyl]carbamate
SMILESN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)Cc1ccc(F)c(F)c1
InChIInChI=1S/C33H31F2N3O3/c34-29-15-14-22(17-30(29)35)16-23(38-32(39)31(36)18-21-8-2-1-3-9-21)19-37-33(40)41-20-28-26-12-6-4-10-24(26)25-11-5-7-13-27(25)28/h1-15,17,23,28,31H,16,18-20,36H2,(H,37,40)(H,38,39)/t23-,31+/m1/s1
InChIKeyCNALJOYOISGWHY-IPBJYNAHSA-N
XLogP5.10
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.63
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

9H-fluoren-9-ylmethyl N-[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutyl]carbamate
CID 10722877
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
2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(3,4,5-trifluorophenyl)propanoic acid
CID 165471628
9H-fluoren-9-ylmethyl N-[1-[[1-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-hydroxypropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10395683
9H-fluoren-9-ylmethyl N-[[4-[[[4-carbamoyloxy-2-[(3,4-difluorophenyl)methyl]-4-methylpentanoyl]amino]methyl]phenyl]methyl]carbamate
CID 174804185
4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(phenylmethoxycarbonylamino)butanoic acid
CID 3337413
[(2S)-1-[[(2R)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxyphenyl)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium;2,2,2-trifluoroacetate
CID 10532415
9H-fluoren-9-ylmethyl N-[3-(3,4-difluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170833755
9H-fluoren-9-ylmethyl N-[(5S)-6-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-[[(2S)-2-amino-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 102315830
3-(4-chloro-3-fluorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 90457414
2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-phenylpropanoic acid
CID 14259874
(3R)-4-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(3,4-dichlorophenyl)propyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
CID 11388884

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(3,4-difluorophenyl)propyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(3,4-difluorophenyl)propyl]carbamate (CID 10580308) is 9H-fluoren-9-ylmethyl N-[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(3,4-difluorophenyl)propyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(3,4-difluorophenyl)propyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(3,4-difluorophenyl)propyl]carbamate is N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)Cc1ccc(F)c(F)c1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(3,4-difluorophenyl)propyl]carbamate?
The InChIKey is CNALJOYOISGWHY-IPBJYNAHSA-N. The full InChI is InChI=1S/C33H31F2N3O3/c34-29-15-14-22(17-30(29)35)16-23(38-32(39)31(36)18-21-8-2-1-3-9-21)19-37-33(40)41-20-28-26-12-6-4-10-24(26)25-11-5-7-13-27(25)28/h1-15,17,23,28,31H,16,18-20,36H2,(H,37,40)(H,38,39)/t23-,31+/m1/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(3,4-difluorophenyl)propyl]carbamate?
9H-fluoren-9-ylmethyl N-[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(3,4-difluorophenyl)propyl]carbamate has a molecular weight of 555.63 g/mol, XLogP of 5.10, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(3,4-difluorophenyl)propyl]carbamate is sourced from PubChem (CID 10580308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).