9H-fluoren-9-ylmethyl N-[[4-[[[(2S,4R)-4-cyano-1-[(2R)-2-methyl-4-phenylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamate

C40H40N4O4 — CID 167532192

IUPAC9H-fluoren-9-ylmethyl N-[[4-[[[(2S,4R)-4-cyano-1-[(2R)-2-methyl-4-phenylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamate
SMILESC[C@H](CCc1ccccc1)C(=O)N1C[C@H](C#N)C[C@H]1C(=O)NCc1ccc(CNC(=O)OCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C40H40N4O4/c1-27(15-16-28-9-3-2-4-10-28)39(46)44-25-31(22-41)21-37(44)38(45)42-23-29-17-19-30(20-18-29)24-43-40(47)48-26-36-34-13-7-5-11-32(34)33-12-6-8-14-35(33)36/h2-14,17-20,27,31,36-37H,15-16,21,23-26H2,1H3,(H,42,45)(H,43,47)/t27-,31+,37+/m1/s1
InChIKeyACTGIMQTLGHUFY-ADPZSSFESA-N
MW640.78 g/mol
LogP6.35
Rot. Bonds11

About 9H-fluoren-9-ylmethyl N-[[4-[[[(2S,4R)-4-cyano-1-[(2R)-2-methyl-4-phenylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamate

9H-fluoren-9-ylmethyl N-[[4-[[[(2S,4R)-4-cyano-1-[(2R)-2-methyl-4-phenylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamate (PubChem CID 167532192) has the molecular formula C40H40N4O4 and a molecular weight of 640.78 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[[4-[[[(2S,4R)-4-cyano-1-[(2R)-2-methyl-4-phenylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[[4-[[[(2S,4R)-4-cyano-1-[(2R)-2-methyl-4-phenylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamate
PubChem CID167532192
Molecular FormulaC40H40N4O4
Molecular Weight640.78 g/mol
Exact Mass640.30
IUPAC Name9H-fluoren-9-ylmethyl N-[[4-[[[(2S,4R)-4-cyano-1-[(2R)-2-methyl-4-phenylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamate
SMILESC[C@H](CCc1ccccc1)C(=O)N1C[C@H](C#N)C[C@H]1C(=O)NCc1ccc(CNC(=O)OCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C40H40N4O4/c1-27(15-16-28-9-3-2-4-10-28)39(46)44-25-31(22-41)21-37(44)38(45)42-23-29-17-19-30(20-18-29)24-43-40(47)48-26-36-34-13-7-5-11-32(34)33-12-6-8-14-35(33)36/h2-14,17-20,27,31,36-37H,15-16,21,23-26H2,1H3,(H,42,45)(H,43,47)/t27-,31+,37+/m1/s1
InChIKeyACTGIMQTLGHUFY-ADPZSSFESA-N
XLogP6.35
TPSA111.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.78
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 9H-fluoren-9-ylmethyl N-[[4-[[[(2S,4R)-4-cyano-1-[(2R)-2-methyl-4-phenylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamate with MolForge

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Related Compounds

[1-[(2S,4R)-4-cyano-2-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamic acid
CID 139534380
(2S)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]-4-cyanopyrrolidine-2-carboxamide
CID 167175919
(2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-4-cyano-1-[2-(2-phenylethyl)but-3-enoyl]pyrrolidine-2-carboxamide
CID 139553479
(2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-4-cyano-1-(4-phenylbutanoyl)pyrrolidine-2-carboxamide
CID 149017652
2-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenoxy]propanoic acid
CID 167718170
(2R,4R)-1-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpentanoyl]-2-methylpiperidine-4-carboxylic acid
CID 178193658
(2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanoate
CID 11157336
methyl 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoate
CID 24720878
9H-fluoren-9-ylmethyl N-[(2R)-1-[[4-(aminomethyl)phenyl]methylamino]-1,5-dioxohexan-2-yl]carbamate
CID 58991303
9H-fluoren-9-ylmethyl N-[(2R)-1-hydroxy-4-phenylbutan-2-yl]carbamate
CID 155904032
N-[[4-(aminomethyl)phenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-cyclohexylpyrrolidine-2-carboxamide
CID 165163474
(2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]-4-cyclohexylpyrrolidine-2-carboxamide
CID 155757082

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[[4-[[[(2S,4R)-4-cyano-1-[(2R)-2-methyl-4-phenylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[[4-[[[(2S,4R)-4-cyano-1-[(2R)-2-methyl-4-phenylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamate (CID 167532192) is 9H-fluoren-9-ylmethyl N-[[4-[[[(2S,4R)-4-cyano-1-[(2R)-2-methyl-4-phenylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[[4-[[[(2S,4R)-4-cyano-1-[(2R)-2-methyl-4-phenylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[[4-[[[(2S,4R)-4-cyano-1-[(2R)-2-methyl-4-phenylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamate is C[C@H](CCc1ccccc1)C(=O)N1C[C@H](C#N)C[C@H]1C(=O)NCc1ccc(CNC(=O)OCC2c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[[4-[[[(2S,4R)-4-cyano-1-[(2R)-2-methyl-4-phenylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamate?
The InChIKey is ACTGIMQTLGHUFY-ADPZSSFESA-N. The full InChI is InChI=1S/C40H40N4O4/c1-27(15-16-28-9-3-2-4-10-28)39(46)44-25-31(22-41)21-37(44)38(45)42-23-29-17-19-30(20-18-29)24-43-40(47)48-26-36-34-13-7-5-11-32(34)33-12-6-8-14-35(33)36/h2-14,17-20,27,31,36-37H,15-16,21,23-26H2,1H3,(H,42,45)(H,43,47)/t27-,31+,37+/m1/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[[4-[[[(2S,4R)-4-cyano-1-[(2R)-2-methyl-4-phenylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamate?
9H-fluoren-9-ylmethyl N-[[4-[[[(2S,4R)-4-cyano-1-[(2R)-2-methyl-4-phenylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamate has a molecular weight of 640.78 g/mol, XLogP of 6.35, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[[4-[[[(2S,4R)-4-cyano-1-[(2R)-2-methyl-4-phenylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 167532192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).