(3S,4R)-3-hydroxy-4-[[(2S)-2-[[(2R)-2-[[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-methylhexanoic acid

C58H63N3O7S2 — CID 11629414

IUPAC(3S,4R)-3-hydroxy-4-[[(2S)-2-[[(2R)-2-[[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-methylhexanoic acid
SMILESCC(C)[C@@H](NC(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@@H](C)NC(=O)C[C@H](O)/C=C/CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H](O)CC(=O)O
InChIInChI=1S/C58H63N3O7S2/c1-41(2)54(51(63)39-53(65)66)61-56(68)50(40-70-58(46-30-16-7-17-31-46,47-32-18-8-19-33-47)48-34-20-9-21-35-48)60-55(67)42(3)59-52(64)38-49(62)36-22-23-37-69-57(43-24-10-4-11-25-43,44-26-12-5-13-27-44)45-28-14-6-15-29-45/h4-22,24-36,41-42,49-51,54,62-63H,23,37-40H2,1-3H3,(H,59,64)(H,60,67)(H,61,68)(H,65,66)/b36-22+/t42-,49-,50-,51+,54-/m1/s1
InChIKeyVSMGROJSXUAHDD-DRWUKRQESA-N
MW978.29 g/mol
LogP9.10
Rot. Bonds25

About (3S,4R)-3-hydroxy-4-[[(2S)-2-[[(2R)-2-[[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-methylhexanoic acid

(3S,4R)-3-hydroxy-4-[[(2S)-2-[[(2R)-2-[[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-methylhexanoic acid (PubChem CID 11629414) has the molecular formula C58H63N3O7S2 and a molecular weight of 978.29 g/mol. Its IUPAC name is (3S,4R)-3-hydroxy-4-[[(2S)-2-[[(2R)-2-[[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-methylhexanoic acid.

Molecular Properties

Compound Name(3S,4R)-3-hydroxy-4-[[(2S)-2-[[(2R)-2-[[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-methylhexanoic acid
PubChem CID11629414
Molecular FormulaC58H63N3O7S2
Molecular Weight978.29 g/mol
Exact Mass977.41
IUPAC Name(3S,4R)-3-hydroxy-4-[[(2S)-2-[[(2R)-2-[[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-methylhexanoic acid
SMILESCC(C)[C@@H](NC(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@@H](C)NC(=O)C[C@H](O)/C=C/CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H](O)CC(=O)O
InChIInChI=1S/C58H63N3O7S2/c1-41(2)54(51(63)39-53(65)66)61-56(68)50(40-70-58(46-30-16-7-17-31-46,47-32-18-8-19-33-47)48-34-20-9-21-35-48)60-55(67)42(3)59-52(64)38-49(62)36-22-23-37-69-57(43-24-10-4-11-25-43,44-26-12-5-13-27-44)45-28-14-6-15-29-45/h4-22,24-36,41-42,49-51,54,62-63H,23,37-40H2,1-3H3,(H,59,64)(H,60,67)(H,61,68)(H,65,66)/b36-22+/t42-,49-,50-,51+,54-/m1/s1
InChIKeyVSMGROJSXUAHDD-DRWUKRQESA-N
XLogP9.10
TPSA165.06 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500978.29
LogP ≤ 59.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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'}

Analyze (3S,4R)-3-hydroxy-4-[[(2S)-2-[[(2R)-2-[[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-methylhexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-{(2S)-2-[15-(N-{1-[N-((1S)-1-{N-[(1S)-1-Carbamoyl-2-(4-phenylphenyl)ethyl]carbamoyl}-3-methylbutyl)carbamoyl](1S,2S)-2-hydroxypropyl}carbamoyl)pentadecanoylamino]-4-methylthiobutanoylamino}-3-phenylpropanoic acid
CID 15958538
(3S,4R)-4-[[(2S)-2-[[(2R)-3-(4-fluorophenyl)-2-[[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-hydroxy-5-methylhexanoic acid
CID 87239460
(3S,4R)-3-hydroxy-4-[[(2S)-2-[[(2R)-2-[[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-methylhexanoic acid
CID 87239614
prop-2-enyl (3S,4R)-4-[[(2S)-2-[[(2R)-3-(4-fluorophenyl)-2-[[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-hydroxy-5-methylhexanoate
CID 87239627
(3S,4R)-3-hydroxy-4-[[(2S)-2-[[(2R)-2-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-methylhexanoic acid
CID 90908281
(2S,6R,9S,12R,13S)-2-[1-(4-benzhydrylphenyl)-4-sulfanylbut-1-enyl]-13-hydroxy-12-propan-2-yl-6-[[2-(trifluoromethyl)phenyl]methyl]-9-(tritylsulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone
CID 90963583
(6S,12R,13S)-2-[1-(4-benzhydrylphenyl)-4-sulfanylbut-1-enyl]-6-[(4-fluorophenyl)methyl]-13-hydroxy-12-propan-2-yl-2-(sulfanylmethyl)-9-trityl-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone
CID 91144756
(3S,4R)-4-[[(2S)-2-[[(2R)-3-(4-fluorophenyl)-2-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-hydroxy-5-methylhexanoic acid
CID 173039655
(3S,4R)-3-hydroxy-4-[[2-[[2-[(3-hydroxy-7-tritylsulfanylhept-4-enoyl)amino]-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-methylhexanoic acid
CID 173039712
prop-2-enyl (3S,4R)-4-[[(2S)-2-[[(2R)-3-(4-fluorophenyl)-2-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-hydroxy-5-methylhexanoate
CID 173039718
(2S,6R,9S,12R,13S)-13-hydroxy-12-propan-2-yl-2-(sulfanylmethyl)-6-[[2-(trifluoromethyl)phenyl]methyl]-9-trityl-2-(4-tritylsulfanylbut-1-enyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone
CID 173039719
prop-2-enyl (3S,4R)-3-hydroxy-4-[[(2S)-2-[[(2R)-2-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-methylhexanoate
CID 173039989

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-hydroxy-4-[[(2S)-2-[[(2R)-2-[[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-methylhexanoic acid?
The IUPAC name of (3S,4R)-3-hydroxy-4-[[(2S)-2-[[(2R)-2-[[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-methylhexanoic acid (CID 11629414) is (3S,4R)-3-hydroxy-4-[[(2S)-2-[[(2R)-2-[[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-methylhexanoic acid.
What is the SMILES notation for (3S,4R)-3-hydroxy-4-[[(2S)-2-[[(2R)-2-[[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-methylhexanoic acid?
The canonical SMILES for (3S,4R)-3-hydroxy-4-[[(2S)-2-[[(2R)-2-[[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-methylhexanoic acid is CC(C)[C@@H](NC(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@@H](C)NC(=O)C[C@H](O)/C=C/CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H](O)CC(=O)O.
What is the InChIKey of (3S,4R)-3-hydroxy-4-[[(2S)-2-[[(2R)-2-[[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-methylhexanoic acid?
The InChIKey is VSMGROJSXUAHDD-DRWUKRQESA-N. The full InChI is InChI=1S/C58H63N3O7S2/c1-41(2)54(51(63)39-53(65)66)61-56(68)50(40-70-58(46-30-16-7-17-31-46,47-32-18-8-19-33-47)48-34-20-9-21-35-48)60-55(67)42(3)59-52(64)38-49(62)36-22-23-37-69-57(43-24-10-4-11-25-43,44-26-12-5-13-27-44)45-28-14-6-15-29-45/h4-22,24-36,41-42,49-51,54,62-63H,23,37-40H2,1-3H3,(H,59,64)(H,60,67)(H,61,68)(H,65,66)/b36-22+/t42-,49-,50-,51+,54-/m1/s1.
What are the key properties of (3S,4R)-3-hydroxy-4-[[(2S)-2-[[(2R)-2-[[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-methylhexanoic acid?
(3S,4R)-3-hydroxy-4-[[(2S)-2-[[(2R)-2-[[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-methylhexanoic acid has a molecular weight of 978.29 g/mol, XLogP of 9.10, 25 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-hydroxy-4-[[(2S)-2-[[(2R)-2-[[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-methylhexanoic acid is sourced from PubChem (CID 11629414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).