9H-fluoren-9-ylmethyl N-[(3S,5S)-1-(2-amino-2-cyclohexylacetyl)-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamate

C38H44N4O4 — CID 118677381

IUPAC9H-fluoren-9-ylmethyl N-[(3S,5S)-1-(2-amino-2-cyclohexylacetyl)-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamate
SMILESNC(C(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C[C@H]1C(=O)NC1CCCc2ccccc21)C1CCCCC1
InChIInChI=1S/C38H44N4O4/c39-35(25-12-2-1-3-13-25)37(44)42-22-26(21-34(42)36(43)41-33-20-10-14-24-11-4-5-15-27(24)33)40-38(45)46-23-32-30-18-8-6-16-28(30)29-17-7-9-19-31(29)32/h4-9,11,15-19,25-26,32-35H,1-3,10,12-14,20-23,39H2,(H,40,45)(H,41,43)/t26-,33?,34-,35?/m0/s1
InChIKeyULXHSDJGHDVITO-LECQHRORSA-N
MW620.79 g/mol
LogP5.60
Rot. Bonds7

About 9H-fluoren-9-ylmethyl N-[(3S,5S)-1-(2-amino-2-cyclohexylacetyl)-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamate

9H-fluoren-9-ylmethyl N-[(3S,5S)-1-(2-amino-2-cyclohexylacetyl)-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamate (PubChem CID 118677381) has the molecular formula C38H44N4O4 and a molecular weight of 620.79 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(3S,5S)-1-(2-amino-2-cyclohexylacetyl)-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(3S,5S)-1-(2-amino-2-cyclohexylacetyl)-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamate
PubChem CID118677381
Molecular FormulaC38H44N4O4
Molecular Weight620.79 g/mol
Exact Mass620.34
IUPAC Name9H-fluoren-9-ylmethyl N-[(3S,5S)-1-(2-amino-2-cyclohexylacetyl)-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamate
SMILESNC(C(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C[C@H]1C(=O)NC1CCCc2ccccc21)C1CCCCC1
InChIInChI=1S/C38H44N4O4/c39-35(25-12-2-1-3-13-25)37(44)42-22-26(21-34(42)36(43)41-33-20-10-14-24-11-4-5-15-27(24)33)40-38(45)46-23-32-30-18-8-6-16-28(30)29-17-7-9-19-31(29)32/h4-9,11,15-19,25-26,32-35H,1-3,10,12-14,20-23,39H2,(H,40,45)(H,41,43)/t26-,33?,34-,35?/m0/s1
InChIKeyULXHSDJGHDVITO-LECQHRORSA-N
XLogP5.60
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.79
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

9H-fluoren-9-ylmethyl N-[(3S,5S)-1-(2-amino-2-cyclohexylacetyl)-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamate;hydrochloride
CID 118677399
[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid
CID 174206939
tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-(hydroxymethyl)carbamate
CID 90757161
(2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-(2-methylpropanoylamino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide
CID 167705873
1-N-[(3S,5S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(5S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 143537854
(2R,4R)-4-hydrazinyl-1-[(2R)-2-[[(2R)-2-(methylamino)propanoyl]amino]propanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 162747706
1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-4-(methylamino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide
CID 126692693
(2S,4S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-4-[2-[(3S,5S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyethoxy]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide
CID 89032606
benzyl (2S,4S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-2-carboxylate
CID 118677402
tert-butyl N-[(2S)-1-[[(2S)-5-[[5-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-5-oxopentanoyl]amino]-1-[(2S,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;9H-fluoren-9-ylmethyl N-[(3S,5S)-1-[(2S)-5-[[5-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]amino]-5-oxopentanoyl]amino]-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamate;dihydrochloride
CID 157384667
5-amino-3-N-[(3S)-1-[(2R)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2R)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;dihydrochloride
CID 53232484
4-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]benzoic acid
CID 123471402

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(3S,5S)-1-(2-amino-2-cyclohexylacetyl)-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(3S,5S)-1-(2-amino-2-cyclohexylacetyl)-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamate (CID 118677381) is 9H-fluoren-9-ylmethyl N-[(3S,5S)-1-(2-amino-2-cyclohexylacetyl)-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(3S,5S)-1-(2-amino-2-cyclohexylacetyl)-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(3S,5S)-1-(2-amino-2-cyclohexylacetyl)-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamate is NC(C(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C[C@H]1C(=O)NC1CCCc2ccccc21)C1CCCCC1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(3S,5S)-1-(2-amino-2-cyclohexylacetyl)-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamate?
The InChIKey is ULXHSDJGHDVITO-LECQHRORSA-N. The full InChI is InChI=1S/C38H44N4O4/c39-35(25-12-2-1-3-13-25)37(44)42-22-26(21-34(42)36(43)41-33-20-10-14-24-11-4-5-15-27(24)33)40-38(45)46-23-32-30-18-8-6-16-28(30)29-17-7-9-19-31(29)32/h4-9,11,15-19,25-26,32-35H,1-3,10,12-14,20-23,39H2,(H,40,45)(H,41,43)/t26-,33?,34-,35?/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(3S,5S)-1-(2-amino-2-cyclohexylacetyl)-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamate?
9H-fluoren-9-ylmethyl N-[(3S,5S)-1-(2-amino-2-cyclohexylacetyl)-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamate has a molecular weight of 620.79 g/mol, XLogP of 5.60, 7 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-[(3S,5S)-1-(2-amino-2-cyclohexylacetyl)-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 118677381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).