(4S)-2-[2-[[[(E,3S)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-7-tritylsulfanylhept-4-enoyl]amino]methyl]-1,3-oxazol-4-yl]-4-methyl-5H-1,3-oxazole-4-carboxylic acid;(5S,8S,11S)-5-methyl-11-[(E)-pent-1-enyl]-8-propan-2-yl-3,10,17-trioxa-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione

C62H74N8O13S — CID 158220062

IUPAC(4S)-2-[2-[[[(E,3S)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-7-tritylsulfanylhept-4-enoyl]amino]methyl]-1,3-oxazol-4-yl]-4-methyl-5H-1,3-oxazole-4-carboxylic acid;(5S,8S,11S)-5-methyl-11-[(E)-pent-1-enyl]-8-propan-2-yl-3,10,17-trioxa-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione
SMILESCC(C)[C@H](N)C(=O)O[C@H](/C=C/CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(=O)NCc1nc(C2=N[C@](C)(C(=O)O)CO2)co1.CCC/C=C/[C@@H]1CC(=O)NCc2nc(co2)C2=N[C@@](C)(CO2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIInChI=1S/C40H44N4O7S.C22H30N4O6/c1-27(2)35(41)37(46)51-31(23-33(45)42-24-34-43-32(25-49-34)36-44-39(3,26-50-36)38(47)48)21-13-14-22-52-40(28-15-7-4-8-16-28,29-17-9-5-10-18-29)30-19-11-6-12-20-30;1-5-6-7-8-14-9-16(27)23-10-17-24-15(11-30-17)19-26-22(4,12-31-19)21(29)25-18(13(2)3)20(28)32-14/h4-13,15-21,25,27,31,35H,14,22-24,26,41H2,1-3H3,(H,42,45)(H,47,48);7-8,11,13-14,18H,5-6,9-10,12H2,1-4H3,(H,23,27)(H,25,29)/b21-13+;8-7+/t31-,35+,39+;14-,18+,22+/m11/s1
InChIKeyGDDDNUXJIRCYKD-JDYQMIGOSA-N
MW1171.38 g/mol
LogP7.51
Rot. Bonds21

About (4S)-2-[2-[[[(E,3S)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-7-tritylsulfanylhept-4-enoyl]amino]methyl]-1,3-oxazol-4-yl]-4-methyl-5H-1,3-oxazole-4-carboxylic acid;(5S,8S,11S)-5-methyl-11-[(E)-pent-1-enyl]-8-propan-2-yl-3,10,17-trioxa-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione

(4S)-2-[2-[[[(E,3S)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-7-tritylsulfanylhept-4-enoyl]amino]methyl]-1,3-oxazol-4-yl]-4-methyl-5H-1,3-oxazole-4-carboxylic acid;(5S,8S,11S)-5-methyl-11-[(E)-pent-1-enyl]-8-propan-2-yl-3,10,17-trioxa-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione (PubChem CID 158220062) has the molecular formula C62H74N8O13S and a molecular weight of 1171.38 g/mol. Its IUPAC name is (4S)-2-[2-[[[(E,3S)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-7-tritylsulfanylhept-4-enoyl]amino]methyl]-1,3-oxazol-4-yl]-4-methyl-5H-1,3-oxazole-4-carboxylic acid;(5S,8S,11S)-5-methyl-11-[(E)-pent-1-enyl]-8-propan-2-yl-3,10,17-trioxa-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione.

Molecular Properties

Compound Name(4S)-2-[2-[[[(E,3S)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-7-tritylsulfanylhept-4-enoyl]amino]methyl]-1,3-oxazol-4-yl]-4-methyl-5H-1,3-oxazole-4-carboxylic acid;(5S,8S,11S)-5-methyl-11-[(E)-pent-1-enyl]-8-propan-2-yl-3,10,17-trioxa-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione
PubChem CID158220062
Molecular FormulaC62H74N8O13S
Molecular Weight1171.38 g/mol
Exact Mass1170.51
IUPAC Name(4S)-2-[2-[[[(E,3S)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-7-tritylsulfanylhept-4-enoyl]amino]methyl]-1,3-oxazol-4-yl]-4-methyl-5H-1,3-oxazole-4-carboxylic acid;(5S,8S,11S)-5-methyl-11-[(E)-pent-1-enyl]-8-propan-2-yl-3,10,17-trioxa-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione
SMILESCC(C)[C@H](N)C(=O)O[C@H](/C=C/CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(=O)NCc1nc(C2=N[C@](C)(C(=O)O)CO2)co1.CCC/C=C/[C@@H]1CC(=O)NCc2nc(co2)C2=N[C@@](C)(CO2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIInChI=1S/C40H44N4O7S.C22H30N4O6/c1-27(2)35(41)37(46)51-31(23-33(45)42-24-34-43-32(25-49-34)36-44-39(3,26-50-36)38(47)48)21-13-14-22-52-40(28-15-7-4-8-16-28,29-17-9-5-10-18-29)30-19-11-6-12-20-30;1-5-6-7-8-14-9-16(27)23-10-17-24-15(11-30-17)19-26-22(4,12-31-19)21(29)25-18(13(2)3)20(28)32-14/h4-13,15-21,25,27,31,35H,14,22-24,26,41H2,1-3H3,(H,42,45)(H,47,48);7-8,11,13-14,18H,5-6,9-10,12H2,1-4H3,(H,23,27)(H,25,29)/b21-13+;8-7+/t31-,35+,39+;14-,18+,22+/m11/s1
InChIKeyGDDDNUXJIRCYKD-JDYQMIGOSA-N
XLogP7.51
TPSA298.46 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001171.38
LogP ≤ 57.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

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 (4S)-2-[2-[[[(E,3S)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-7-tritylsulfanylhept-4-enoyl]amino]methyl]-1,3-oxazol-4-yl]-4-methyl-5H-1,3-oxazole-4-carboxylic acid;(5S,8S,11S)-5-methyl-11-[(E)-pent-1-enyl]-8-propan-2-yl-3,10,17-trioxa-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-[2-[[[(E,3S)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-7-tritylsulfanylhept-4-enoyl]amino]methyl]-1,3-oxazol-4-yl]-4-methyl-5H-1,3-oxazole-4-carboxylic acid;(5S,8S,11S)-5-methyl-11-[(E)-pent-1-enyl]-8-propan-2-yl-3,10,17-trioxa-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione?
The IUPAC name of (4S)-2-[2-[[[(E,3S)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-7-tritylsulfanylhept-4-enoyl]amino]methyl]-1,3-oxazol-4-yl]-4-methyl-5H-1,3-oxazole-4-carboxylic acid;(5S,8S,11S)-5-methyl-11-[(E)-pent-1-enyl]-8-propan-2-yl-3,10,17-trioxa-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione (CID 158220062) is (4S)-2-[2-[[[(E,3S)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-7-tritylsulfanylhept-4-enoyl]amino]methyl]-1,3-oxazol-4-yl]-4-methyl-5H-1,3-oxazole-4-carboxylic acid;(5S,8S,11S)-5-methyl-11-[(E)-pent-1-enyl]-8-propan-2-yl-3,10,17-trioxa-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione.
What is the SMILES notation for (4S)-2-[2-[[[(E,3S)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-7-tritylsulfanylhept-4-enoyl]amino]methyl]-1,3-oxazol-4-yl]-4-methyl-5H-1,3-oxazole-4-carboxylic acid;(5S,8S,11S)-5-methyl-11-[(E)-pent-1-enyl]-8-propan-2-yl-3,10,17-trioxa-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione?
The canonical SMILES for (4S)-2-[2-[[[(E,3S)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-7-tritylsulfanylhept-4-enoyl]amino]methyl]-1,3-oxazol-4-yl]-4-methyl-5H-1,3-oxazole-4-carboxylic acid;(5S,8S,11S)-5-methyl-11-[(E)-pent-1-enyl]-8-propan-2-yl-3,10,17-trioxa-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione is CC(C)[C@H](N)C(=O)O[C@H](/C=C/CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(=O)NCc1nc(C2=N[C@](C)(C(=O)O)CO2)co1.CCC/C=C/[C@@H]1CC(=O)NCc2nc(co2)C2=N[C@@](C)(CO2)C(=O)N[C@@H](C(C)C)C(=O)O1.
What is the InChIKey of (4S)-2-[2-[[[(E,3S)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-7-tritylsulfanylhept-4-enoyl]amino]methyl]-1,3-oxazol-4-yl]-4-methyl-5H-1,3-oxazole-4-carboxylic acid;(5S,8S,11S)-5-methyl-11-[(E)-pent-1-enyl]-8-propan-2-yl-3,10,17-trioxa-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione?
The InChIKey is GDDDNUXJIRCYKD-JDYQMIGOSA-N. The full InChI is InChI=1S/C40H44N4O7S.C22H30N4O6/c1-27(2)35(41)37(46)51-31(23-33(45)42-24-34-43-32(25-49-34)36-44-39(3,26-50-36)38(47)48)21-13-14-22-52-40(28-15-7-4-8-16-28,29-17-9-5-10-18-29)30-19-11-6-12-20-30;1-5-6-7-8-14-9-16(27)23-10-17-24-15(11-30-17)19-26-22(4,12-31-19)21(29)25-18(13(2)3)20(28)32-14/h4-13,15-21,25,27,31,35H,14,22-24,26,41H2,1-3H3,(H,42,45)(H,47,48);7-8,11,13-14,18H,5-6,9-10,12H2,1-4H3,(H,23,27)(H,25,29)/b21-13+;8-7+/t31-,35+,39+;14-,18+,22+/m11/s1.
What are the key properties of (4S)-2-[2-[[[(E,3S)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-7-tritylsulfanylhept-4-enoyl]amino]methyl]-1,3-oxazol-4-yl]-4-methyl-5H-1,3-oxazole-4-carboxylic acid;(5S,8S,11S)-5-methyl-11-[(E)-pent-1-enyl]-8-propan-2-yl-3,10,17-trioxa-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione?
(4S)-2-[2-[[[(E,3S)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-7-tritylsulfanylhept-4-enoyl]amino]methyl]-1,3-oxazol-4-yl]-4-methyl-5H-1,3-oxazole-4-carboxylic acid;(5S,8S,11S)-5-methyl-11-[(E)-pent-1-enyl]-8-propan-2-yl-3,10,17-trioxa-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione has a molecular weight of 1171.38 g/mol, XLogP of 7.51, 21 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[2-[[[(E,3S)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-7-tritylsulfanylhept-4-enoyl]amino]methyl]-1,3-oxazol-4-yl]-4-methyl-5H-1,3-oxazole-4-carboxylic acid;(5S,8S,11S)-5-methyl-11-[(E)-pent-1-enyl]-8-propan-2-yl-3,10,17-trioxa-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione is sourced from PubChem (CID 158220062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).