[(3S)-1-[[6-[[(2-methoxy-2-oxoethyl)-[(4-methoxyphenyl)methyl]amino]methyl]-2-pyridinyl]methylamino]-1-oxo-7-tritylsulfanylhept-4-en-3-yl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate

C64H66N4O8S — CID 154397677

IUPAC[(3S)-1-[[6-[[(2-methoxy-2-oxoethyl)-[(4-methoxyphenyl)methyl]amino]methyl]-2-pyridinyl]methylamino]-1-oxo-7-tritylsulfanylhept-4-en-3-yl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
SMILESCOC(=O)CN(Cc1ccc(OC)cc1)Cc1cccc(CNC(=O)C[C@@H](C=CCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)OC(=O)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)n1
InChIInChI=1S/C64H66N4O8S/c1-45(2)61(67-63(72)75-44-58-56-32-16-14-30-54(56)55-31-15-17-33-57(55)58)62(71)76-53(29-18-19-38-77-64(47-21-8-5-9-22-47,48-23-10-6-11-24-48)49-25-12-7-13-26-49)39-59(69)65-40-50-27-20-28-51(66-50)42-68(43-60(70)74-4)41-46-34-36-52(73-3)37-35-46/h5-18,20-37,45,53,58,61H,19,38-44H2,1-4H3,(H,65,69)(H,67,72)/t53-,61-/m1/s1
InChIKeyPDUULELJLFPBMX-CDSUZYITSA-N
MW1051.32 g/mol
LogP11.42
Rot. Bonds25

About [(3S)-1-[[6-[[(2-methoxy-2-oxoethyl)-[(4-methoxyphenyl)methyl]amino]methyl]-2-pyridinyl]methylamino]-1-oxo-7-tritylsulfanylhept-4-en-3-yl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate

[(3S)-1-[[6-[[(2-methoxy-2-oxoethyl)-[(4-methoxyphenyl)methyl]amino]methyl]-2-pyridinyl]methylamino]-1-oxo-7-tritylsulfanylhept-4-en-3-yl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate (PubChem CID 154397677) has the molecular formula C64H66N4O8S and a molecular weight of 1051.32 g/mol. Its IUPAC name is [(3S)-1-[[6-[[(2-methoxy-2-oxoethyl)-[(4-methoxyphenyl)methyl]amino]methyl]-2-pyridinyl]methylamino]-1-oxo-7-tritylsulfanylhept-4-en-3-yl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate.

Molecular Properties

Compound Name[(3S)-1-[[6-[[(2-methoxy-2-oxoethyl)-[(4-methoxyphenyl)methyl]amino]methyl]-2-pyridinyl]methylamino]-1-oxo-7-tritylsulfanylhept-4-en-3-yl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
PubChem CID154397677
Molecular FormulaC64H66N4O8S
Molecular Weight1051.32 g/mol
Exact Mass1050.46
IUPAC Name[(3S)-1-[[6-[[(2-methoxy-2-oxoethyl)-[(4-methoxyphenyl)methyl]amino]methyl]-2-pyridinyl]methylamino]-1-oxo-7-tritylsulfanylhept-4-en-3-yl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
SMILESCOC(=O)CN(Cc1ccc(OC)cc1)Cc1cccc(CNC(=O)C[C@@H](C=CCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)OC(=O)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)n1
InChIInChI=1S/C64H66N4O8S/c1-45(2)61(67-63(72)75-44-58-56-32-16-14-30-54(56)55-31-15-17-33-57(55)58)62(71)76-53(29-18-19-38-77-64(47-21-8-5-9-22-47,48-23-10-6-11-24-48)49-25-12-7-13-26-49)39-59(69)65-40-50-27-20-28-51(66-50)42-68(43-60(70)74-4)41-46-34-36-52(73-3)37-35-46/h5-18,20-37,45,53,58,61H,19,38-44H2,1-4H3,(H,65,69)(H,67,72)/t53-,61-/m1/s1
InChIKeyPDUULELJLFPBMX-CDSUZYITSA-N
XLogP11.42
TPSA145.39 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001051.32
LogP ≤ 511.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze [(3S)-1-[[6-[[(2-methoxy-2-oxoethyl)-[(4-methoxyphenyl)methyl]amino]methyl]-2-pyridinyl]methylamino]-1-oxo-7-tritylsulfanylhept-4-en-3-yl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate with MolForge

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Related Compounds

2-trimethylsilylethyl (E,3S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-7-tritylsulfanylhept-4-enoate
CID 25058652
[(E,4R)-2-oxo-8-tritylsulfanyloct-5-en-4-yl] (2S)-2-[[(Z)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]butanoyl]amino]but-2-enoyl]amino]-3-methylbutanoate
CID 160517731
2-trimethylsilylethyl (E,3S)-7-acetylsulfanyl-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxyhept-4-enoate
CID 25105117
methyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoate
CID 101057472
9H-fluoren-9-ylmethyl N-[(2S)-1-[bis[2-[(4-methylphenyl)-diphenylmethyl]sulfanylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 127239930
methyl 2-[[(2R)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetate
CID 87352571
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoate
CID 145269584
prop-2-enyl (2R)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-tritylsulfanylpropanoate
CID 11308603
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
CID 23541145
(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxyphenyl)butanoic acid
CID 175653890
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoic acid
CID 7168037
2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxypropanoic acid
CID 23387354

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[[6-[[(2-methoxy-2-oxoethyl)-[(4-methoxyphenyl)methyl]amino]methyl]-2-pyridinyl]methylamino]-1-oxo-7-tritylsulfanylhept-4-en-3-yl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate?
The IUPAC name of [(3S)-1-[[6-[[(2-methoxy-2-oxoethyl)-[(4-methoxyphenyl)methyl]amino]methyl]-2-pyridinyl]methylamino]-1-oxo-7-tritylsulfanylhept-4-en-3-yl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate (CID 154397677) is [(3S)-1-[[6-[[(2-methoxy-2-oxoethyl)-[(4-methoxyphenyl)methyl]amino]methyl]-2-pyridinyl]methylamino]-1-oxo-7-tritylsulfanylhept-4-en-3-yl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate.
What is the SMILES notation for [(3S)-1-[[6-[[(2-methoxy-2-oxoethyl)-[(4-methoxyphenyl)methyl]amino]methyl]-2-pyridinyl]methylamino]-1-oxo-7-tritylsulfanylhept-4-en-3-yl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate?
The canonical SMILES for [(3S)-1-[[6-[[(2-methoxy-2-oxoethyl)-[(4-methoxyphenyl)methyl]amino]methyl]-2-pyridinyl]methylamino]-1-oxo-7-tritylsulfanylhept-4-en-3-yl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate is COC(=O)CN(Cc1ccc(OC)cc1)Cc1cccc(CNC(=O)C[C@@H](C=CCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)OC(=O)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)n1.
What is the InChIKey of [(3S)-1-[[6-[[(2-methoxy-2-oxoethyl)-[(4-methoxyphenyl)methyl]amino]methyl]-2-pyridinyl]methylamino]-1-oxo-7-tritylsulfanylhept-4-en-3-yl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate?
The InChIKey is PDUULELJLFPBMX-CDSUZYITSA-N. The full InChI is InChI=1S/C64H66N4O8S/c1-45(2)61(67-63(72)75-44-58-56-32-16-14-30-54(56)55-31-15-17-33-57(55)58)62(71)76-53(29-18-19-38-77-64(47-21-8-5-9-22-47,48-23-10-6-11-24-48)49-25-12-7-13-26-49)39-59(69)65-40-50-27-20-28-51(66-50)42-68(43-60(70)74-4)41-46-34-36-52(73-3)37-35-46/h5-18,20-37,45,53,58,61H,19,38-44H2,1-4H3,(H,65,69)(H,67,72)/t53-,61-/m1/s1.
What are the key properties of [(3S)-1-[[6-[[(2-methoxy-2-oxoethyl)-[(4-methoxyphenyl)methyl]amino]methyl]-2-pyridinyl]methylamino]-1-oxo-7-tritylsulfanylhept-4-en-3-yl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate?
[(3S)-1-[[6-[[(2-methoxy-2-oxoethyl)-[(4-methoxyphenyl)methyl]amino]methyl]-2-pyridinyl]methylamino]-1-oxo-7-tritylsulfanylhept-4-en-3-yl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate has a molecular weight of 1051.32 g/mol, XLogP of 11.42, 25 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[[6-[[(2-methoxy-2-oxoethyl)-[(4-methoxyphenyl)methyl]amino]methyl]-2-pyridinyl]methylamino]-1-oxo-7-tritylsulfanylhept-4-en-3-yl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate is sourced from PubChem (CID 154397677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).