9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-[(4-phenylphenyl)methylsulfanyl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C40H44N4O5S — CID 102362011

IUPAC9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-[(4-phenylphenyl)methylsulfanyl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)[C@H](CSCc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(N)=O
InChIInChI=1S/C40H44N4O5S/c1-25(2)21-35(37(41)45)43-39(47)36(24-50-23-27-17-19-29(20-18-27)28-11-5-4-6-12-28)44-38(46)26(3)42-40(48)49-22-34-32-15-9-7-13-30(32)31-14-8-10-16-33(31)34/h4-20,25-26,34-36H,21-24H2,1-3H3,(H2,41,45)(H,42,48)(H,43,47)(H,44,46)/t26-,35-,36-/m0/s1
InChIKeyUKKZEOYLLIEQBE-YUIJQEDCSA-N
MW692.88 g/mol
LogP6.01
Rot. Bonds15

About 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-[(4-phenylphenyl)methylsulfanyl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-[(4-phenylphenyl)methylsulfanyl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 102362011) has the molecular formula C40H44N4O5S and a molecular weight of 692.88 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-[(4-phenylphenyl)methylsulfanyl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-[(4-phenylphenyl)methylsulfanyl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID102362011
Molecular FormulaC40H44N4O5S
Molecular Weight692.88 g/mol
Exact Mass692.30
IUPAC Name9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-[(4-phenylphenyl)methylsulfanyl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)[C@H](CSCc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(N)=O
InChIInChI=1S/C40H44N4O5S/c1-25(2)21-35(37(41)45)43-39(47)36(24-50-23-27-17-19-29(20-18-27)28-11-5-4-6-12-28)44-38(46)26(3)42-40(48)49-22-34-32-15-9-7-13-30(32)31-14-8-10-16-33(31)34/h4-20,25-26,34-36H,21-24H2,1-3H3,(H2,41,45)(H,42,48)(H,43,47)(H,44,46)/t26-,35-,36-/m0/s1
InChIKeyUKKZEOYLLIEQBE-YUIJQEDCSA-N
XLogP6.01
TPSA139.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.88
LogP ≤ 56.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-[(4-phenylphenyl)methylsulfanyl]propan-2-yl]amino]-1-oxopropan-2-yl]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

(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 22943221
(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(9H-fluoren-9-ylmethoxycarbonylsulfanyl)propanoyl]amino]-4-methylpentanoic acid
CID 102372045
9H-fluoren-9-ylmethyl N-[(2S)-1-[[1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 102250423
9H-fluoren-9-ylmethyl N-[1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 102250425
(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 175915425
tert-butyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate;hydrochloride
CID 171782409
9H-fluoren-9-ylmethyl N-[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 118912877
[4-[4-[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]oxymethyl]phenyl]buta-1,3-diynyl]phenyl]methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate
CID 101475543
9H-fluoren-9-ylmethyl N-(1-amino-1-oxopropan-2-yl)carbamate
CID 22905931
ethyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]-4-methylpentanoate
CID 175774041
9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 131727879
[4-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]methyl]phenyl]carbamic acid
CID 146417908

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-[(4-phenylphenyl)methylsulfanyl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-[(4-phenylphenyl)methylsulfanyl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 102362011) is 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-[(4-phenylphenyl)methylsulfanyl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-[(4-phenylphenyl)methylsulfanyl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-[(4-phenylphenyl)methylsulfanyl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate is CC(C)C[C@H](NC(=O)[C@H](CSCc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(N)=O.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-[(4-phenylphenyl)methylsulfanyl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is UKKZEOYLLIEQBE-YUIJQEDCSA-N. The full InChI is InChI=1S/C40H44N4O5S/c1-25(2)21-35(37(41)45)43-39(47)36(24-50-23-27-17-19-29(20-18-27)28-11-5-4-6-12-28)44-38(46)26(3)42-40(48)49-22-34-32-15-9-7-13-30(32)31-14-8-10-16-33(31)34/h4-20,25-26,34-36H,21-24H2,1-3H3,(H2,41,45)(H,42,48)(H,43,47)(H,44,46)/t26-,35-,36-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-[(4-phenylphenyl)methylsulfanyl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-[(4-phenylphenyl)methylsulfanyl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 692.88 g/mol, XLogP of 6.01, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-[(4-phenylphenyl)methylsulfanyl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 102362011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).