tert-butyl [(7S,10S,13S)-7-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-10-methyl-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-13-[[(E,2S)-4-methylsulfonylbut-3-en-2-yl]carbamoyl]-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl] carbonate

C60H75ClN6O15S — CID 126732167

IUPACtert-butyl [(7S,10S,13S)-7-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-10-methyl-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-13-[[(E,2S)-4-methylsulfonylbut-3-en-2-yl]carbamoyl]-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl] carbonate
SMILESC[C@@H]1NC(=O)[C@@H](N(C)C(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c2ccc(OC(=O)OC(C)(C)C)c(c2)-c2cc(ccc2OC(=O)OC(C)(C)C)C[C@@H](C(=O)N[C@@H](C)/C=C/S(C)(=O)=O)NC1=O
InChIInChI=1S/C60H75ClN6O15S/c1-35(29-31-83(13,76)77)63-52(70)46-33-37-17-27-47(78-56(74)81-59(6,7)8)43(32-37)44-34-41(24-28-48(44)79-57(75)82-60(9,10)11)49(53(71)64-36(2)50(68)66-46)67(12)54(72)45(16-14-15-30-62-55(73)80-58(3,4)5)65-51(69)40-20-18-38(19-21-40)39-22-25-42(61)26-23-39/h17-29,31-32,34-36,45-46,49H,14-16,30,33H2,1-13H3,(H,62,73)(H,63,70)(H,64,71)(H,65,69)(H,66,68)/b31-29+/t35-,36-,45-,46-,49-/m0/s1
InChIKeyOYYLWWNGQOBIOI-PLZUBRFCSA-N
MW1187.81 g/mol
LogP8.90
Rot. Bonds16

About tert-butyl [(7S,10S,13S)-7-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-10-methyl-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-13-[[(E,2S)-4-methylsulfonylbut-3-en-2-yl]carbamoyl]-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl] carbonate

tert-butyl [(7S,10S,13S)-7-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-10-methyl-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-13-[[(E,2S)-4-methylsulfonylbut-3-en-2-yl]carbamoyl]-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl] carbonate (PubChem CID 126732167) has the molecular formula C60H75ClN6O15S and a molecular weight of 1187.81 g/mol. Its IUPAC name is tert-butyl [(7S,10S,13S)-7-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-10-methyl-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-13-[[(E,2S)-4-methylsulfonylbut-3-en-2-yl]carbamoyl]-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [(7S,10S,13S)-7-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-10-methyl-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-13-[[(E,2S)-4-methylsulfonylbut-3-en-2-yl]carbamoyl]-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl] carbonate
PubChem CID126732167
Molecular FormulaC60H75ClN6O15S
Molecular Weight1187.81 g/mol
Exact Mass1186.47
IUPAC Nametert-butyl [(7S,10S,13S)-7-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-10-methyl-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-13-[[(E,2S)-4-methylsulfonylbut-3-en-2-yl]carbamoyl]-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl] carbonate
SMILESC[C@@H]1NC(=O)[C@@H](N(C)C(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c2ccc(OC(=O)OC(C)(C)C)c(c2)-c2cc(ccc2OC(=O)OC(C)(C)C)C[C@@H](C(=O)N[C@@H](C)/C=C/S(C)(=O)=O)NC1=O
InChIInChI=1S/C60H75ClN6O15S/c1-35(29-31-83(13,76)77)63-52(70)46-33-37-17-27-47(78-56(74)81-59(6,7)8)43(32-37)44-34-41(24-28-48(44)79-57(75)82-60(9,10)11)49(53(71)64-36(2)50(68)66-46)67(12)54(72)45(16-14-15-30-62-55(73)80-58(3,4)5)65-51(69)40-20-18-38(19-21-40)39-22-25-42(61)26-23-39/h17-29,31-32,34-36,45-46,49H,14-16,30,33H2,1-13H3,(H,62,73)(H,63,70)(H,64,71)(H,65,69)(H,66,68)/b31-29+/t35-,36-,45-,46-,49-/m0/s1
InChIKeyOYYLWWNGQOBIOI-PLZUBRFCSA-N
XLogP8.90
TPSA280.24 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001187.81
LogP ≤ 58.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze tert-butyl [(7S,10S,13S)-7-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-10-methyl-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-13-[[(E,2S)-4-methylsulfonylbut-3-en-2-yl]carbamoyl]-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl] carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [(7S,10S,13S)-7-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-10-methyl-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-13-[[(E,2S)-4-methylsulfonylbut-3-en-2-yl]carbamoyl]-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl] carbonate?
The IUPAC name of tert-butyl [(7S,10S,13S)-7-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-10-methyl-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-13-[[(E,2S)-4-methylsulfonylbut-3-en-2-yl]carbamoyl]-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl] carbonate (CID 126732167) is tert-butyl [(7S,10S,13S)-7-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-10-methyl-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-13-[[(E,2S)-4-methylsulfonylbut-3-en-2-yl]carbamoyl]-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl] carbonate.
What is the SMILES notation for tert-butyl [(7S,10S,13S)-7-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-10-methyl-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-13-[[(E,2S)-4-methylsulfonylbut-3-en-2-yl]carbamoyl]-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl] carbonate?
The canonical SMILES for tert-butyl [(7S,10S,13S)-7-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-10-methyl-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-13-[[(E,2S)-4-methylsulfonylbut-3-en-2-yl]carbamoyl]-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl] carbonate is C[C@@H]1NC(=O)[C@@H](N(C)C(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c2ccc(OC(=O)OC(C)(C)C)c(c2)-c2cc(ccc2OC(=O)OC(C)(C)C)C[C@@H](C(=O)N[C@@H](C)/C=C/S(C)(=O)=O)NC1=O.
What is the InChIKey of tert-butyl [(7S,10S,13S)-7-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-10-methyl-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-13-[[(E,2S)-4-methylsulfonylbut-3-en-2-yl]carbamoyl]-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl] carbonate?
The InChIKey is OYYLWWNGQOBIOI-PLZUBRFCSA-N. The full InChI is InChI=1S/C60H75ClN6O15S/c1-35(29-31-83(13,76)77)63-52(70)46-33-37-17-27-47(78-56(74)81-59(6,7)8)43(32-37)44-34-41(24-28-48(44)79-57(75)82-60(9,10)11)49(53(71)64-36(2)50(68)66-46)67(12)54(72)45(16-14-15-30-62-55(73)80-58(3,4)5)65-51(69)40-20-18-38(19-21-40)39-22-25-42(61)26-23-39/h17-29,31-32,34-36,45-46,49H,14-16,30,33H2,1-13H3,(H,62,73)(H,63,70)(H,64,71)(H,65,69)(H,66,68)/b31-29+/t35-,36-,45-,46-,49-/m0/s1.
What are the key properties of tert-butyl [(7S,10S,13S)-7-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-10-methyl-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-13-[[(E,2S)-4-methylsulfonylbut-3-en-2-yl]carbamoyl]-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl] carbonate?
tert-butyl [(7S,10S,13S)-7-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-10-methyl-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-13-[[(E,2S)-4-methylsulfonylbut-3-en-2-yl]carbamoyl]-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl] carbonate has a molecular weight of 1187.81 g/mol, XLogP of 8.90, 16 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(7S,10S,13S)-7-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-10-methyl-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-13-[[(E,2S)-4-methylsulfonylbut-3-en-2-yl]carbamoyl]-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl] carbonate is sourced from PubChem (CID 126732167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).