2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(prop-2-enoxycarbonylamino)hexanoyl]-[(E)-1-tritylsulfanylbut-2-en-2-yl]amino]acetic acid

C40H49N3O7S — CID 177388985

IUPAC2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(prop-2-enoxycarbonylamino)hexanoyl]-[(E)-1-tritylsulfanylbut-2-en-2-yl]amino]acetic acid
SMILESC=CCOC(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N(CC(=O)O)/C(=C/C)CSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H49N3O7S/c1-6-27-49-38(48)42-34(25-17-18-26-41-37(47)50-39(3,4)5)36(46)43(28-35(44)45)33(7-2)29-51-40(30-19-11-8-12-20-30,31-21-13-9-14-22-31)32-23-15-10-16-24-32/h6-16,19-24,34H,1,17-18,25-29H2,2-5H3,(H,41,47)(H,42,48)(H,44,45)/b33-7+/t34-/m0/s1
InChIKeyHJJSXOVSEKPIRN-RWWHGOKCSA-N
MW715.91 g/mol
LogP7.50
Rot. Bonds18

About 2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(prop-2-enoxycarbonylamino)hexanoyl]-[(E)-1-tritylsulfanylbut-2-en-2-yl]amino]acetic acid

2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(prop-2-enoxycarbonylamino)hexanoyl]-[(E)-1-tritylsulfanylbut-2-en-2-yl]amino]acetic acid (PubChem CID 177388985) has the molecular formula C40H49N3O7S and a molecular weight of 715.91 g/mol. Its IUPAC name is 2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(prop-2-enoxycarbonylamino)hexanoyl]-[(E)-1-tritylsulfanylbut-2-en-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(prop-2-enoxycarbonylamino)hexanoyl]-[(E)-1-tritylsulfanylbut-2-en-2-yl]amino]acetic acid
PubChem CID177388985
Molecular FormulaC40H49N3O7S
Molecular Weight715.91 g/mol
Exact Mass715.33
IUPAC Name2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(prop-2-enoxycarbonylamino)hexanoyl]-[(E)-1-tritylsulfanylbut-2-en-2-yl]amino]acetic acid
SMILESC=CCOC(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N(CC(=O)O)/C(=C/C)CSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H49N3O7S/c1-6-27-49-38(48)42-34(25-17-18-26-41-37(47)50-39(3,4)5)36(46)43(28-35(44)45)33(7-2)29-51-40(30-19-11-8-12-20-30,31-21-13-9-14-22-31)32-23-15-10-16-24-32/h6-16,19-24,34H,1,17-18,25-29H2,2-5H3,(H,41,47)(H,42,48)(H,44,45)/b33-7+/t34-/m0/s1
InChIKeyHJJSXOVSEKPIRN-RWWHGOKCSA-N
XLogP7.50
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.91
LogP ≤ 57.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]hexanoic acid
CID 77431672
benzyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(prop-2-enylamino)hexan-2-yl]carbamate
CID 18638352
tert-butyl N-[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-N-[2-(prop-2-enoxycarbonylamino)ethyl]carbamate
CID 131732136
prop-2-enyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;prop-2-enyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 158278518
prop-2-enyl (2S)-2-(hydroxyamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 46867576
2-[[(2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]-methylamino]acetic acid
CID 166903633
dichloromethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoic acid
CID 174509557
(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenoxycarbonylamino)hexanoic acid
CID 10981399
prop-2-enyl (2S)-3-[4-[[(3S,6R)-7-anilino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,7-dioxo-6-(tritylsulfanylmethyl)heptyl]carbamoyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 159262528
(2R)-2-[(2,2-diphenylacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 57003628
methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylphenyl)methylamino]hexanoate
CID 134231665
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11132998

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(prop-2-enoxycarbonylamino)hexanoyl]-[(E)-1-tritylsulfanylbut-2-en-2-yl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(prop-2-enoxycarbonylamino)hexanoyl]-[(E)-1-tritylsulfanylbut-2-en-2-yl]amino]acetic acid (CID 177388985) is 2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(prop-2-enoxycarbonylamino)hexanoyl]-[(E)-1-tritylsulfanylbut-2-en-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(prop-2-enoxycarbonylamino)hexanoyl]-[(E)-1-tritylsulfanylbut-2-en-2-yl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(prop-2-enoxycarbonylamino)hexanoyl]-[(E)-1-tritylsulfanylbut-2-en-2-yl]amino]acetic acid is C=CCOC(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N(CC(=O)O)/C(=C/C)CSC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(prop-2-enoxycarbonylamino)hexanoyl]-[(E)-1-tritylsulfanylbut-2-en-2-yl]amino]acetic acid?
The InChIKey is HJJSXOVSEKPIRN-RWWHGOKCSA-N. The full InChI is InChI=1S/C40H49N3O7S/c1-6-27-49-38(48)42-34(25-17-18-26-41-37(47)50-39(3,4)5)36(46)43(28-35(44)45)33(7-2)29-51-40(30-19-11-8-12-20-30,31-21-13-9-14-22-31)32-23-15-10-16-24-32/h6-16,19-24,34H,1,17-18,25-29H2,2-5H3,(H,41,47)(H,42,48)(H,44,45)/b33-7+/t34-/m0/s1.
What are the key properties of 2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(prop-2-enoxycarbonylamino)hexanoyl]-[(E)-1-tritylsulfanylbut-2-en-2-yl]amino]acetic acid?
2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(prop-2-enoxycarbonylamino)hexanoyl]-[(E)-1-tritylsulfanylbut-2-en-2-yl]amino]acetic acid has a molecular weight of 715.91 g/mol, XLogP of 7.50, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(prop-2-enoxycarbonylamino)hexanoyl]-[(E)-1-tritylsulfanylbut-2-en-2-yl]amino]acetic acid is sourced from PubChem (CID 177388985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).