prop-2-enyl (2S)-4-[bis[2-(triphenyl-λ4-sulfanyl)ethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate

C62H58N2O5S2 — CID 76853674

IUPACprop-2-enyl (2S)-4-[bis[2-(triphenyl-λ4-sulfanyl)ethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
SMILESC=CCOC(=O)[C@H](CC(=O)N(CCS(c1ccccc1)(c1ccccc1)c1ccccc1)CCS(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C62H58N2O5S2/c1-2-43-68-61(66)59(63-62(67)69-47-58-56-39-23-21-37-54(56)55-38-22-24-40-57(55)58)46-60(65)64(41-44-70(48-25-9-3-10-26-48,49-27-11-4-12-28-49)50-29-13-5-14-30-50)42-45-71(51-31-15-6-16-32-51,52-33-17-7-18-34-52)53-35-19-8-20-36-53/h2-40,58-59H,1,41-47H2,(H,63,67)/t59-/m0/s1
InChIKeySUAOAZLBSVEJOF-MNPYLUJASA-N
MW975.29 g/mol
LogP13.81
Rot. Bonds20

About prop-2-enyl (2S)-4-[bis[2-(triphenyl-λ4-sulfanyl)ethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate

prop-2-enyl (2S)-4-[bis[2-(triphenyl-λ4-sulfanyl)ethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate (PubChem CID 76853674) has the molecular formula C62H58N2O5S2 and a molecular weight of 975.29 g/mol. Its IUPAC name is prop-2-enyl (2S)-4-[bis[2-(triphenyl-λ4-sulfanyl)ethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate.

Molecular Properties

Compound Nameprop-2-enyl (2S)-4-[bis[2-(triphenyl-λ4-sulfanyl)ethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
PubChem CID76853674
Molecular FormulaC62H58N2O5S2
Molecular Weight975.29 g/mol
Exact Mass974.38
IUPAC Nameprop-2-enyl (2S)-4-[bis[2-(triphenyl-λ4-sulfanyl)ethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
SMILESC=CCOC(=O)[C@H](CC(=O)N(CCS(c1ccccc1)(c1ccccc1)c1ccccc1)CCS(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C62H58N2O5S2/c1-2-43-68-61(66)59(63-62(67)69-47-58-56-39-23-21-37-54(56)55-38-22-24-40-57(55)58)46-60(65)64(41-44-70(48-25-9-3-10-26-48,49-27-11-4-12-28-49)50-29-13-5-14-30-50)42-45-71(51-31-15-6-16-32-51,52-33-17-7-18-34-52)53-35-19-8-20-36-53/h2-40,58-59H,1,41-47H2,(H,63,67)/t59-/m0/s1
InChIKeySUAOAZLBSVEJOF-MNPYLUJASA-N
XLogP13.81
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500975.29
LogP ≤ 513.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoate
CID 7021499
4-O-tert-butyl 1-O-prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate
CID 11662410
bis(prop-2-enyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
CID 102479998
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3S)-4-oxo-4-prop-2-enoxy-3-(prop-2-enoxycarbonylamino)butyl]sulfanylpropanoic acid
CID 118981726
prop-2-enyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 138502561
4-(diethylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
CID 122240312
prop-2-enyl (3S)-4-(dimethylamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 167139879
2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoic acid
CID 4052587
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[methyl(prop-2-enoxycarbonyl)amino]butanoic acid
CID 156621225
(3S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-5-oxo-5-prop-2-enoxypentanoic acid
CID 59669497
prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxyphenyl)propanoate
CID 102532078
benzyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoate
CID 102217159

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S)-4-[bis[2-(triphenyl-λ4-sulfanyl)ethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate?
The IUPAC name of prop-2-enyl (2S)-4-[bis[2-(triphenyl-λ4-sulfanyl)ethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate (CID 76853674) is prop-2-enyl (2S)-4-[bis[2-(triphenyl-λ4-sulfanyl)ethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate.
What is the SMILES notation for prop-2-enyl (2S)-4-[bis[2-(triphenyl-λ4-sulfanyl)ethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate?
The canonical SMILES for prop-2-enyl (2S)-4-[bis[2-(triphenyl-λ4-sulfanyl)ethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate is C=CCOC(=O)[C@H](CC(=O)N(CCS(c1ccccc1)(c1ccccc1)c1ccccc1)CCS(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of prop-2-enyl (2S)-4-[bis[2-(triphenyl-λ4-sulfanyl)ethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate?
The InChIKey is SUAOAZLBSVEJOF-MNPYLUJASA-N. The full InChI is InChI=1S/C62H58N2O5S2/c1-2-43-68-61(66)59(63-62(67)69-47-58-56-39-23-21-37-54(56)55-38-22-24-40-57(55)58)46-60(65)64(41-44-70(48-25-9-3-10-26-48,49-27-11-4-12-28-49)50-29-13-5-14-30-50)42-45-71(51-31-15-6-16-32-51,52-33-17-7-18-34-52)53-35-19-8-20-36-53/h2-40,58-59H,1,41-47H2,(H,63,67)/t59-/m0/s1.
What are the key properties of prop-2-enyl (2S)-4-[bis[2-(triphenyl-λ4-sulfanyl)ethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate?
prop-2-enyl (2S)-4-[bis[2-(triphenyl-λ4-sulfanyl)ethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate has a molecular weight of 975.29 g/mol, XLogP of 13.81, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S)-4-[bis[2-(triphenyl-λ4-sulfanyl)ethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate is sourced from PubChem (CID 76853674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).