tert-butyl N-[(5S)-5-[[4-(4-chlorophenyl)benzoyl]amino]-6-[[(7S,10S,13S)-3,18-dimethoxy-10-methyl-8,11-dioxo-13-[[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamoyl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-6-oxohexyl]carbamate

C54H66ClN7O10 — CID 126732009

IUPACtert-butyl N-[(5S)-5-[[4-(4-chlorophenyl)benzoyl]amino]-6-[[(7S,10S,13S)-3,18-dimethoxy-10-methyl-8,11-dioxo-13-[[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamoyl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-6-oxohexyl]carbamate
SMILESCOc1ccc2cc1-c1cc(ccc1OC)[C@H](N(C)C(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)c1ccc(-c3ccc(Cl)cc3)cc1)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N1CCCC1)C2
InChIInChI=1S/C54H66ClN7O10/c1-32-47(63)60-43(49(65)58-33(2)51(67)62-27-11-12-28-62)30-34-14-24-44(70-7)40(29-34)41-31-38(21-25-45(41)71-8)46(50(66)57-32)61(6)52(68)42(13-9-10-26-56-53(69)72-54(3,4)5)59-48(64)37-17-15-35(16-18-37)36-19-22-39(55)23-20-36/h14-25,29,31-33,42-43,46H,9-13,26-28,30H2,1-8H3,(H,56,69)(H,57,66)(H,58,65)(H,59,64)(H,60,63)/t32-,33-,42-,43-,46-/m0/s1
InChIKeyHXSYLRQHRPZOBF-FVZUYKBSSA-N
MW1008.61 g/mol
LogP6.36
Rot. Bonds15

About tert-butyl N-[(5S)-5-[[4-(4-chlorophenyl)benzoyl]amino]-6-[[(7S,10S,13S)-3,18-dimethoxy-10-methyl-8,11-dioxo-13-[[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamoyl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-6-oxohexyl]carbamate

tert-butyl N-[(5S)-5-[[4-(4-chlorophenyl)benzoyl]amino]-6-[[(7S,10S,13S)-3,18-dimethoxy-10-methyl-8,11-dioxo-13-[[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamoyl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-6-oxohexyl]carbamate (PubChem CID 126732009) has the molecular formula C54H66ClN7O10 and a molecular weight of 1008.61 g/mol. Its IUPAC name is tert-butyl N-[(5S)-5-[[4-(4-chlorophenyl)benzoyl]amino]-6-[[(7S,10S,13S)-3,18-dimethoxy-10-methyl-8,11-dioxo-13-[[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamoyl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-6-oxohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5S)-5-[[4-(4-chlorophenyl)benzoyl]amino]-6-[[(7S,10S,13S)-3,18-dimethoxy-10-methyl-8,11-dioxo-13-[[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamoyl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-6-oxohexyl]carbamate
PubChem CID126732009
Molecular FormulaC54H66ClN7O10
Molecular Weight1008.61 g/mol
Exact Mass1007.46
IUPAC Nametert-butyl N-[(5S)-5-[[4-(4-chlorophenyl)benzoyl]amino]-6-[[(7S,10S,13S)-3,18-dimethoxy-10-methyl-8,11-dioxo-13-[[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamoyl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-6-oxohexyl]carbamate
SMILESCOc1ccc2cc1-c1cc(ccc1OC)[C@H](N(C)C(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)c1ccc(-c3ccc(Cl)cc3)cc1)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N1CCCC1)C2
InChIInChI=1S/C54H66ClN7O10/c1-32-47(63)60-43(49(65)58-33(2)51(67)62-27-11-12-28-62)30-34-14-24-44(70-7)40(29-34)41-31-38(21-25-45(41)71-8)46(50(66)57-32)61(6)52(68)42(13-9-10-26-56-53(69)72-54(3,4)5)59-48(64)37-17-15-35(16-18-37)36-19-22-39(55)23-20-36/h14-25,29,31-33,42-43,46H,9-13,26-28,30H2,1-8H3,(H,56,69)(H,57,66)(H,58,65)(H,59,64)(H,60,63)/t32-,33-,42-,43-,46-/m0/s1
InChIKeyHXSYLRQHRPZOBF-FVZUYKBSSA-N
XLogP6.36
TPSA213.81 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001008.61
LogP ≤ 56.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(5S)-5-[[4-(4-chlorophenyl)benzoyl]amino]-6-[[(7S,10S,13S)-3,18-dimethoxy-10-methyl-8,11-dioxo-13-[[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamoyl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-6-oxohexyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-5-[[4-(4-chlorophenyl)benzoyl]amino]-6-[[(7S,10S,13S)-3,18-dimethoxy-10-methyl-8,11-dioxo-13-[[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamoyl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-6-oxohexyl]carbamate?
The IUPAC name of tert-butyl N-[(5S)-5-[[4-(4-chlorophenyl)benzoyl]amino]-6-[[(7S,10S,13S)-3,18-dimethoxy-10-methyl-8,11-dioxo-13-[[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamoyl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-6-oxohexyl]carbamate (CID 126732009) is tert-butyl N-[(5S)-5-[[4-(4-chlorophenyl)benzoyl]amino]-6-[[(7S,10S,13S)-3,18-dimethoxy-10-methyl-8,11-dioxo-13-[[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamoyl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-6-oxohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(5S)-5-[[4-(4-chlorophenyl)benzoyl]amino]-6-[[(7S,10S,13S)-3,18-dimethoxy-10-methyl-8,11-dioxo-13-[[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamoyl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-6-oxohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(5S)-5-[[4-(4-chlorophenyl)benzoyl]amino]-6-[[(7S,10S,13S)-3,18-dimethoxy-10-methyl-8,11-dioxo-13-[[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamoyl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-6-oxohexyl]carbamate is COc1ccc2cc1-c1cc(ccc1OC)[C@H](N(C)C(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)c1ccc(-c3ccc(Cl)cc3)cc1)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N1CCCC1)C2.
What is the InChIKey of tert-butyl N-[(5S)-5-[[4-(4-chlorophenyl)benzoyl]amino]-6-[[(7S,10S,13S)-3,18-dimethoxy-10-methyl-8,11-dioxo-13-[[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamoyl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-6-oxohexyl]carbamate?
The InChIKey is HXSYLRQHRPZOBF-FVZUYKBSSA-N. The full InChI is InChI=1S/C54H66ClN7O10/c1-32-47(63)60-43(49(65)58-33(2)51(67)62-27-11-12-28-62)30-34-14-24-44(70-7)40(29-34)41-31-38(21-25-45(41)71-8)46(50(66)57-32)61(6)52(68)42(13-9-10-26-56-53(69)72-54(3,4)5)59-48(64)37-17-15-35(16-18-37)36-19-22-39(55)23-20-36/h14-25,29,31-33,42-43,46H,9-13,26-28,30H2,1-8H3,(H,56,69)(H,57,66)(H,58,65)(H,59,64)(H,60,63)/t32-,33-,42-,43-,46-/m0/s1.
What are the key properties of tert-butyl N-[(5S)-5-[[4-(4-chlorophenyl)benzoyl]amino]-6-[[(7S,10S,13S)-3,18-dimethoxy-10-methyl-8,11-dioxo-13-[[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamoyl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-6-oxohexyl]carbamate?
tert-butyl N-[(5S)-5-[[4-(4-chlorophenyl)benzoyl]amino]-6-[[(7S,10S,13S)-3,18-dimethoxy-10-methyl-8,11-dioxo-13-[[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamoyl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-6-oxohexyl]carbamate has a molecular weight of 1008.61 g/mol, XLogP of 6.36, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5S)-5-[[4-(4-chlorophenyl)benzoyl]amino]-6-[[(7S,10S,13S)-3,18-dimethoxy-10-methyl-8,11-dioxo-13-[[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamoyl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-6-oxohexyl]carbamate is sourced from PubChem (CID 126732009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).