(8S,11S,14S)-14-[[(2S)-4-amino-2-[[6-(4-tert-butylphenyl)-2,4-dimethylpyridine-3-carbonyl]amino]butanoyl]-methylamino]-18-(2-aminoethoxy)-3-hydroxy-11-methyl-N-(2-methyliminoethyl)-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide

C48H61N9O7 — CID 149416289

IUPAC(8S,11S,14S)-14-[[(2S)-4-amino-2-[[6-(4-tert-butylphenyl)-2,4-dimethylpyridine-3-carbonyl]amino]butanoyl]-methylamino]-18-(2-aminoethoxy)-3-hydroxy-11-methyl-N-(2-methyliminoethyl)-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
SMILESC/N=C/CNC(=O)[C@@H]1Cc2ccc(O)c(c2)-c2cc(ccc2OCCN)[C@H](N(C)C(=O)[C@H](CCN)NC(=O)c2c(C)cc(-c3ccc(C(C)(C)C)cc3)nc2C)C(=O)N[C@@H](C)C(=O)N1
InChIInChI=1S/C48H61N9O7/c1-27-23-37(31-10-13-33(14-11-31)48(4,5)6)53-28(2)41(27)45(61)55-36(17-18-49)47(63)57(8)42-32-12-16-40(64-22-19-50)35(26-32)34-24-30(9-15-39(34)58)25-38(44(60)52-21-20-51-7)56-43(59)29(3)54-46(42)62/h9-16,20,23-24,26,29,36,38,42,58H,17-19,21-22,25,49-50H2,1-8H3,(H,52,60)(H,54,62)(H,55,61)(H,56,59)/b51-20+/t29-,36-,38-,42-/m0/s1
InChIKeyYSGACRQZAPMQHW-BIIYBOQZSA-N
MW876.07 g/mol
LogP3.38
Rot. Bonds13

About (8S,11S,14S)-14-[[(2S)-4-amino-2-[[6-(4-tert-butylphenyl)-2,4-dimethylpyridine-3-carbonyl]amino]butanoyl]-methylamino]-18-(2-aminoethoxy)-3-hydroxy-11-methyl-N-(2-methyliminoethyl)-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide

(8S,11S,14S)-14-[[(2S)-4-amino-2-[[6-(4-tert-butylphenyl)-2,4-dimethylpyridine-3-carbonyl]amino]butanoyl]-methylamino]-18-(2-aminoethoxy)-3-hydroxy-11-methyl-N-(2-methyliminoethyl)-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide (PubChem CID 149416289) has the molecular formula C48H61N9O7 and a molecular weight of 876.07 g/mol. Its IUPAC name is (8S,11S,14S)-14-[[(2S)-4-amino-2-[[6-(4-tert-butylphenyl)-2,4-dimethylpyridine-3-carbonyl]amino]butanoyl]-methylamino]-18-(2-aminoethoxy)-3-hydroxy-11-methyl-N-(2-methyliminoethyl)-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide.

Molecular Properties

Compound Name(8S,11S,14S)-14-[[(2S)-4-amino-2-[[6-(4-tert-butylphenyl)-2,4-dimethylpyridine-3-carbonyl]amino]butanoyl]-methylamino]-18-(2-aminoethoxy)-3-hydroxy-11-methyl-N-(2-methyliminoethyl)-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
PubChem CID149416289
Molecular FormulaC48H61N9O7
Molecular Weight876.07 g/mol
Exact Mass875.47
IUPAC Name(8S,11S,14S)-14-[[(2S)-4-amino-2-[[6-(4-tert-butylphenyl)-2,4-dimethylpyridine-3-carbonyl]amino]butanoyl]-methylamino]-18-(2-aminoethoxy)-3-hydroxy-11-methyl-N-(2-methyliminoethyl)-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
SMILESC/N=C/CNC(=O)[C@@H]1Cc2ccc(O)c(c2)-c2cc(ccc2OCCN)[C@H](N(C)C(=O)[C@H](CCN)NC(=O)c2c(C)cc(-c3ccc(C(C)(C)C)cc3)nc2C)C(=O)N[C@@H](C)C(=O)N1
InChIInChI=1S/C48H61N9O7/c1-27-23-37(31-10-13-33(14-11-31)48(4,5)6)53-28(2)41(27)45(61)55-36(17-18-49)47(63)57(8)42-32-12-16-40(64-22-19-50)35(26-32)34-24-30(9-15-39(34)58)25-38(44(60)52-21-20-51-7)56-43(59)29(3)54-46(42)62/h9-16,20,23-24,26,29,36,38,42,58H,17-19,21-22,25,49-50H2,1-8H3,(H,52,60)(H,54,62)(H,55,61)(H,56,59)/b51-20+/t29-,36-,38-,42-/m0/s1
InChIKeyYSGACRQZAPMQHW-BIIYBOQZSA-N
XLogP3.38
TPSA243.46 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500876.07
LogP ≤ 53.38
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (8S,11S,14S)-14-[[(2S)-4-amino-2-[[6-(4-tert-butylphenyl)-2,4-dimethylpyridine-3-carbonyl]amino]butanoyl]-methylamino]-18-(2-aminoethoxy)-3-hydroxy-11-methyl-N-(2-methyliminoethyl)-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S)-14-[[(2S)-4-amino-2-[[6-(4-tert-butylphenyl)-2,4-dimethylpyridine-3-carbonyl]amino]butanoyl]-methylamino]-18-(2-aminoethoxy)-3-hydroxy-11-methyl-N-(2-methyliminoethyl)-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?
The IUPAC name of (8S,11S,14S)-14-[[(2S)-4-amino-2-[[6-(4-tert-butylphenyl)-2,4-dimethylpyridine-3-carbonyl]amino]butanoyl]-methylamino]-18-(2-aminoethoxy)-3-hydroxy-11-methyl-N-(2-methyliminoethyl)-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide (CID 149416289) is (8S,11S,14S)-14-[[(2S)-4-amino-2-[[6-(4-tert-butylphenyl)-2,4-dimethylpyridine-3-carbonyl]amino]butanoyl]-methylamino]-18-(2-aminoethoxy)-3-hydroxy-11-methyl-N-(2-methyliminoethyl)-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide.
What is the SMILES notation for (8S,11S,14S)-14-[[(2S)-4-amino-2-[[6-(4-tert-butylphenyl)-2,4-dimethylpyridine-3-carbonyl]amino]butanoyl]-methylamino]-18-(2-aminoethoxy)-3-hydroxy-11-methyl-N-(2-methyliminoethyl)-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?
The canonical SMILES for (8S,11S,14S)-14-[[(2S)-4-amino-2-[[6-(4-tert-butylphenyl)-2,4-dimethylpyridine-3-carbonyl]amino]butanoyl]-methylamino]-18-(2-aminoethoxy)-3-hydroxy-11-methyl-N-(2-methyliminoethyl)-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide is C/N=C/CNC(=O)[C@@H]1Cc2ccc(O)c(c2)-c2cc(ccc2OCCN)[C@H](N(C)C(=O)[C@H](CCN)NC(=O)c2c(C)cc(-c3ccc(C(C)(C)C)cc3)nc2C)C(=O)N[C@@H](C)C(=O)N1.
What is the InChIKey of (8S,11S,14S)-14-[[(2S)-4-amino-2-[[6-(4-tert-butylphenyl)-2,4-dimethylpyridine-3-carbonyl]amino]butanoyl]-methylamino]-18-(2-aminoethoxy)-3-hydroxy-11-methyl-N-(2-methyliminoethyl)-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?
The InChIKey is YSGACRQZAPMQHW-BIIYBOQZSA-N. The full InChI is InChI=1S/C48H61N9O7/c1-27-23-37(31-10-13-33(14-11-31)48(4,5)6)53-28(2)41(27)45(61)55-36(17-18-49)47(63)57(8)42-32-12-16-40(64-22-19-50)35(26-32)34-24-30(9-15-39(34)58)25-38(44(60)52-21-20-51-7)56-43(59)29(3)54-46(42)62/h9-16,20,23-24,26,29,36,38,42,58H,17-19,21-22,25,49-50H2,1-8H3,(H,52,60)(H,54,62)(H,55,61)(H,56,59)/b51-20+/t29-,36-,38-,42-/m0/s1.
What are the key properties of (8S,11S,14S)-14-[[(2S)-4-amino-2-[[6-(4-tert-butylphenyl)-2,4-dimethylpyridine-3-carbonyl]amino]butanoyl]-methylamino]-18-(2-aminoethoxy)-3-hydroxy-11-methyl-N-(2-methyliminoethyl)-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?
(8S,11S,14S)-14-[[(2S)-4-amino-2-[[6-(4-tert-butylphenyl)-2,4-dimethylpyridine-3-carbonyl]amino]butanoyl]-methylamino]-18-(2-aminoethoxy)-3-hydroxy-11-methyl-N-(2-methyliminoethyl)-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide has a molecular weight of 876.07 g/mol, XLogP of 3.38, 13 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11S,14S)-14-[[(2S)-4-amino-2-[[6-(4-tert-butylphenyl)-2,4-dimethylpyridine-3-carbonyl]amino]butanoyl]-methylamino]-18-(2-aminoethoxy)-3-hydroxy-11-methyl-N-(2-methyliminoethyl)-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide is sourced from PubChem (CID 149416289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).