prop-2-enyl (2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-(3-tritylsulfanylpropanoyl)amino]pentanoate

C61H67N5O8S2 — CID 134814646

IUPACprop-2-enyl (2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-(3-tritylsulfanylpropanoyl)amino]pentanoate
SMILESC=CCOC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)N(CCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)CCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C61H67N5O8S2/c1-7-37-72-57(68)53(32-21-34-63-58(62)65-76(70,71)56-42(3)41(2)55-51(43(56)4)39-60(5,6)74-55)66(36-35-64-59(69)73-40-52-49-30-19-17-28-47(49)48-29-18-20-31-50(48)52)54(67)33-38-75-61(44-22-11-8-12-23-44,45-24-13-9-14-25-45)46-26-15-10-16-27-46/h7-20,22-31,52-53H,1,21,32-40H2,2-6H3,(H,64,69)(H3,62,63,65)/t53-/m0/s1
InChIKeyRQRCAKCNWIPGMR-DTSDQNDWSA-N
MW1062.37 g/mol
LogP10.28
Rot. Bonds22

About prop-2-enyl (2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-(3-tritylsulfanylpropanoyl)amino]pentanoate

prop-2-enyl (2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-(3-tritylsulfanylpropanoyl)amino]pentanoate (PubChem CID 134814646) has the molecular formula C61H67N5O8S2 and a molecular weight of 1062.37 g/mol. Its IUPAC name is prop-2-enyl (2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-(3-tritylsulfanylpropanoyl)amino]pentanoate.

Molecular Properties

Compound Nameprop-2-enyl (2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-(3-tritylsulfanylpropanoyl)amino]pentanoate
PubChem CID134814646
Molecular FormulaC61H67N5O8S2
Molecular Weight1062.37 g/mol
Exact Mass1061.44
IUPAC Nameprop-2-enyl (2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-(3-tritylsulfanylpropanoyl)amino]pentanoate
SMILESC=CCOC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)N(CCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)CCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C61H67N5O8S2/c1-7-37-72-57(68)53(32-21-34-63-58(62)65-76(70,71)56-42(3)41(2)55-51(43(56)4)39-60(5,6)74-55)66(36-35-64-59(69)73-40-52-49-30-19-17-28-47(49)48-29-18-20-31-50(48)52)54(67)33-38-75-61(44-22-11-8-12-23-44,45-24-13-9-14-25-45)46-26-15-10-16-27-46/h7-20,22-31,52-53H,1,21,32-40H2,2-6H3,(H,64,69)(H3,62,63,65)/t53-/m0/s1
InChIKeyRQRCAKCNWIPGMR-DTSDQNDWSA-N
XLogP10.28
TPSA178.72 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001062.37
LogP ≤ 510.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-(3-tritylsulfanylpropanoyl)amino]pentanoate?
The IUPAC name of prop-2-enyl (2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-(3-tritylsulfanylpropanoyl)amino]pentanoate (CID 134814646) is prop-2-enyl (2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-(3-tritylsulfanylpropanoyl)amino]pentanoate.
What is the SMILES notation for prop-2-enyl (2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-(3-tritylsulfanylpropanoyl)amino]pentanoate?
The canonical SMILES for prop-2-enyl (2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-(3-tritylsulfanylpropanoyl)amino]pentanoate is C=CCOC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)N(CCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)CCSC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of prop-2-enyl (2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-(3-tritylsulfanylpropanoyl)amino]pentanoate?
The InChIKey is RQRCAKCNWIPGMR-DTSDQNDWSA-N. The full InChI is InChI=1S/C61H67N5O8S2/c1-7-37-72-57(68)53(32-21-34-63-58(62)65-76(70,71)56-42(3)41(2)55-51(43(56)4)39-60(5,6)74-55)66(36-35-64-59(69)73-40-52-49-30-19-17-28-47(49)48-29-18-20-31-50(48)52)54(67)33-38-75-61(44-22-11-8-12-23-44,45-24-13-9-14-25-45)46-26-15-10-16-27-46/h7-20,22-31,52-53H,1,21,32-40H2,2-6H3,(H,64,69)(H3,62,63,65)/t53-/m0/s1.
What are the key properties of prop-2-enyl (2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-(3-tritylsulfanylpropanoyl)amino]pentanoate?
prop-2-enyl (2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-(3-tritylsulfanylpropanoyl)amino]pentanoate has a molecular weight of 1062.37 g/mol, XLogP of 10.28, 22 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-(3-tritylsulfanylpropanoyl)amino]pentanoate is sourced from PubChem (CID 134814646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).