methyl (8S,11S,14S)-14-[3-[[4-(4-butylphenyl)benzoyl]amino]propanoyl-methylamino]-3,18-dimethoxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate

C44H50N4O8 — CID 90165110

IUPACmethyl (8S,11S,14S)-14-[3-[[4-(4-butylphenyl)benzoyl]amino]propanoyl-methylamino]-3,18-dimethoxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate
SMILESCCCCc1ccc(-c2ccc(C(=O)NCCC(=O)N(C)[C@@H]3C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)OC)Cc4ccc(OC)c(c4)-c4cc3ccc4OC)cc2)cc1
InChIInChI=1S/C44H50N4O8/c1-7-8-9-28-10-13-30(14-11-28)31-15-17-32(18-16-31)42(51)45-23-22-39(49)48(3)40-33-19-21-38(55-5)35(26-33)34-24-29(12-20-37(34)54-4)25-36(44(53)56-6)47-41(50)27(2)46-43(40)52/h10-21,24,26-27,36,40H,7-9,22-23,25H2,1-6H3,(H,45,51)(H,46,52)(H,47,50)/t27-,36-,40-/m0/s1
InChIKeyNLTUUBGCZQPPTQ-LNKABPAHSA-N
MW762.90 g/mol
LogP5.42
Rot. Bonds12

About methyl (8S,11S,14S)-14-[3-[[4-(4-butylphenyl)benzoyl]amino]propanoyl-methylamino]-3,18-dimethoxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate

methyl (8S,11S,14S)-14-[3-[[4-(4-butylphenyl)benzoyl]amino]propanoyl-methylamino]-3,18-dimethoxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate (PubChem CID 90165110) has the molecular formula C44H50N4O8 and a molecular weight of 762.90 g/mol. Its IUPAC name is methyl (8S,11S,14S)-14-[3-[[4-(4-butylphenyl)benzoyl]amino]propanoyl-methylamino]-3,18-dimethoxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate.

Molecular Properties

Compound Namemethyl (8S,11S,14S)-14-[3-[[4-(4-butylphenyl)benzoyl]amino]propanoyl-methylamino]-3,18-dimethoxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate
PubChem CID90165110
Molecular FormulaC44H50N4O8
Molecular Weight762.90 g/mol
Exact Mass762.36
IUPAC Namemethyl (8S,11S,14S)-14-[3-[[4-(4-butylphenyl)benzoyl]amino]propanoyl-methylamino]-3,18-dimethoxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate
SMILESCCCCc1ccc(-c2ccc(C(=O)NCCC(=O)N(C)[C@@H]3C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)OC)Cc4ccc(OC)c(c4)-c4cc3ccc4OC)cc2)cc1
InChIInChI=1S/C44H50N4O8/c1-7-8-9-28-10-13-30(14-11-28)31-15-17-32(18-16-31)42(51)45-23-22-39(49)48(3)40-33-19-21-38(55-5)35(26-33)34-24-29(12-20-37(34)54-4)25-36(44(53)56-6)47-41(50)27(2)46-43(40)52/h10-21,24,26-27,36,40H,7-9,22-23,25H2,1-6H3,(H,45,51)(H,46,52)(H,47,50)/t27-,36-,40-/m0/s1
InChIKeyNLTUUBGCZQPPTQ-LNKABPAHSA-N
XLogP5.42
TPSA152.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.90
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl (8S,11S,14S)-14-[3-[[4-(4-butylphenyl)benzoyl]amino]propanoyl-methylamino]-3,18-dimethoxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (8S,11S,14S)-14-[3-[[4-(4-butylphenyl)benzoyl]amino]propanoyl-methylamino]-3,18-dimethoxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?
The IUPAC name of methyl (8S,11S,14S)-14-[3-[[4-(4-butylphenyl)benzoyl]amino]propanoyl-methylamino]-3,18-dimethoxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate (CID 90165110) is methyl (8S,11S,14S)-14-[3-[[4-(4-butylphenyl)benzoyl]amino]propanoyl-methylamino]-3,18-dimethoxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate.
What is the SMILES notation for methyl (8S,11S,14S)-14-[3-[[4-(4-butylphenyl)benzoyl]amino]propanoyl-methylamino]-3,18-dimethoxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?
The canonical SMILES for methyl (8S,11S,14S)-14-[3-[[4-(4-butylphenyl)benzoyl]amino]propanoyl-methylamino]-3,18-dimethoxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate is CCCCc1ccc(-c2ccc(C(=O)NCCC(=O)N(C)[C@@H]3C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)OC)Cc4ccc(OC)c(c4)-c4cc3ccc4OC)cc2)cc1.
What is the InChIKey of methyl (8S,11S,14S)-14-[3-[[4-(4-butylphenyl)benzoyl]amino]propanoyl-methylamino]-3,18-dimethoxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?
The InChIKey is NLTUUBGCZQPPTQ-LNKABPAHSA-N. The full InChI is InChI=1S/C44H50N4O8/c1-7-8-9-28-10-13-30(14-11-28)31-15-17-32(18-16-31)42(51)45-23-22-39(49)48(3)40-33-19-21-38(55-5)35(26-33)34-24-29(12-20-37(34)54-4)25-36(44(53)56-6)47-41(50)27(2)46-43(40)52/h10-21,24,26-27,36,40H,7-9,22-23,25H2,1-6H3,(H,45,51)(H,46,52)(H,47,50)/t27-,36-,40-/m0/s1.
What are the key properties of methyl (8S,11S,14S)-14-[3-[[4-(4-butylphenyl)benzoyl]amino]propanoyl-methylamino]-3,18-dimethoxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?
methyl (8S,11S,14S)-14-[3-[[4-(4-butylphenyl)benzoyl]amino]propanoyl-methylamino]-3,18-dimethoxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate has a molecular weight of 762.90 g/mol, XLogP of 5.42, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8S,11S,14S)-14-[3-[[4-(4-butylphenyl)benzoyl]amino]propanoyl-methylamino]-3,18-dimethoxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate is sourced from PubChem (CID 90165110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).