9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2R)-1-[[2,4-di(docosoxy)phenyl]methyl-[(2,4-dimethoxyphenyl)methyl]amino]-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C104H149N3O9S — CID 71579110

IUPAC9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2R)-1-[[2,4-di(docosoxy)phenyl]methyl-[(2,4-dimethoxyphenyl)methyl]amino]-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCCCCCCCCCCCCCCCCCCCCCCOc1ccc(CN(Cc2ccc(OC)cc2OC)C(=O)[C@H](CSC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)NC(=O)[C@H](CC(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)c(OCCCCCCCCCCCCCCCCCCCCCC)c1
InChIInChI=1S/C104H149N3O9S/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-56-74-114-91-71-67-85(100(78-91)115-75-57-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)80-107(79-84-66-70-90(112-6)77-99(84)113-7)102(109)98(82-117-104(86-58-48-46-49-59-86,87-60-50-47-51-61-87)88-68-72-89(111-5)73-69-88)105-101(108)97(76-83(3)4)106-103(110)116-81-96-94-64-54-52-62-92(94)93-63-53-55-65-95(93)96/h46-55,58-73,77-78,83,96-98H,8-45,56-57,74-76,79-82H2,1-7H3,(H,105,108)(H,106,110)/t97-,98-/m0/s1
InChIKeyDESSBBFTSQQILQ-XGDRKLSISA-N
MW1617.41 g/mol
LogP27.81
Rot. Bonds65

About 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2R)-1-[[2,4-di(docosoxy)phenyl]methyl-[(2,4-dimethoxyphenyl)methyl]amino]-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2R)-1-[[2,4-di(docosoxy)phenyl]methyl-[(2,4-dimethoxyphenyl)methyl]amino]-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 71579110) has the molecular formula C104H149N3O9S and a molecular weight of 1617.41 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2R)-1-[[2,4-di(docosoxy)phenyl]methyl-[(2,4-dimethoxyphenyl)methyl]amino]-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2R)-1-[[2,4-di(docosoxy)phenyl]methyl-[(2,4-dimethoxyphenyl)methyl]amino]-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID71579110
Molecular FormulaC104H149N3O9S
Molecular Weight1617.41 g/mol
Exact Mass1616.10
IUPAC Name9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2R)-1-[[2,4-di(docosoxy)phenyl]methyl-[(2,4-dimethoxyphenyl)methyl]amino]-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCCCCCCCCCCCCCCCCCCCCCCOc1ccc(CN(Cc2ccc(OC)cc2OC)C(=O)[C@H](CSC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)NC(=O)[C@H](CC(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)c(OCCCCCCCCCCCCCCCCCCCCCC)c1
InChIInChI=1S/C104H149N3O9S/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-56-74-114-91-71-67-85(100(78-91)115-75-57-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)80-107(79-84-66-70-90(112-6)77-99(84)113-7)102(109)98(82-117-104(86-58-48-46-49-59-86,87-60-50-47-51-61-87)88-68-72-89(111-5)73-69-88)105-101(108)97(76-83(3)4)106-103(110)116-81-96-94-64-54-52-62-92(94)93-63-53-55-65-95(93)96/h46-55,58-73,77-78,83,96-98H,8-45,56-57,74-76,79-82H2,1-7H3,(H,105,108)(H,106,110)/t97-,98-/m0/s1
InChIKeyDESSBBFTSQQILQ-XGDRKLSISA-N
XLogP27.81
TPSA133.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds65
Heavy Atoms117
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001617.41
LogP ≤ 527.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2R)-1-[[2,4-di(docosoxy)phenyl]methyl-[(2,4-dimethoxyphenyl)methyl]amino]-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate with MolForge

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Related Compounds

methyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoate
CID 101057472
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoate
CID 145269584
2-[(2,4-dimethoxyphenyl)methyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetic acid
CID 127255452
octadecyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate
CID 11342467
(4-ethoxyphenyl)methyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]-3-tritylsulfanylpropanoate
CID 59625103
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoic acid
CID 7168037
5-[4-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-(4,4,4-trifluoro-1,1-dimethoxybutan-2-yl)amino]methyl]-3,5-dimethoxyphenoxy]pentanoic acid
CID 22942067
[2,4-di(docosoxy)phenyl] (2R)-2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoate
CID 177453525
9H-fluoren-9-ylmethyl N-[(2R)-1-(cyclohexylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate
CID 118626870
methyl 2-[[(2R)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetate
CID 87352571
cyclooctyl (2S,3S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]-3-methylpentanoate
CID 166703806
prop-2-enyl (2R)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-tritylsulfanylpropanoate
CID 11308603

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2R)-1-[[2,4-di(docosoxy)phenyl]methyl-[(2,4-dimethoxyphenyl)methyl]amino]-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2R)-1-[[2,4-di(docosoxy)phenyl]methyl-[(2,4-dimethoxyphenyl)methyl]amino]-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 71579110) is 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2R)-1-[[2,4-di(docosoxy)phenyl]methyl-[(2,4-dimethoxyphenyl)methyl]amino]-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2R)-1-[[2,4-di(docosoxy)phenyl]methyl-[(2,4-dimethoxyphenyl)methyl]amino]-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2R)-1-[[2,4-di(docosoxy)phenyl]methyl-[(2,4-dimethoxyphenyl)methyl]amino]-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CCCCCCCCCCCCCCCCCCCCCCOc1ccc(CN(Cc2ccc(OC)cc2OC)C(=O)[C@H](CSC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)NC(=O)[C@H](CC(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)c(OCCCCCCCCCCCCCCCCCCCCCC)c1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2R)-1-[[2,4-di(docosoxy)phenyl]methyl-[(2,4-dimethoxyphenyl)methyl]amino]-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is DESSBBFTSQQILQ-XGDRKLSISA-N. The full InChI is InChI=1S/C104H149N3O9S/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-56-74-114-91-71-67-85(100(78-91)115-75-57-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)80-107(79-84-66-70-90(112-6)77-99(84)113-7)102(109)98(82-117-104(86-58-48-46-49-59-86,87-60-50-47-51-61-87)88-68-72-89(111-5)73-69-88)105-101(108)97(76-83(3)4)106-103(110)116-81-96-94-64-54-52-62-92(94)93-63-53-55-65-95(93)96/h46-55,58-73,77-78,83,96-98H,8-45,56-57,74-76,79-82H2,1-7H3,(H,105,108)(H,106,110)/t97-,98-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2R)-1-[[2,4-di(docosoxy)phenyl]methyl-[(2,4-dimethoxyphenyl)methyl]amino]-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2R)-1-[[2,4-di(docosoxy)phenyl]methyl-[(2,4-dimethoxyphenyl)methyl]amino]-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 1617.41 g/mol, XLogP of 27.81, 65 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2R)-1-[[2,4-di(docosoxy)phenyl]methyl-[(2,4-dimethoxyphenyl)methyl]amino]-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 71579110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).