(8S,11R,14S)-14-[[(2R)-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]hexanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid

C50H63N5O8 — CID 158497432

About (8S,11R,14S)-14-[[(2R)-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]hexanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid

(8S,11R,14S)-14-[[(2R)-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]hexanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid (PubChem CID 158497432) has the molecular formula C50H63N5O8 and a molecular weight of 862.08 g/mol. Its IUPAC name is (8S,11R,14S)-14-[[(2R)-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]hexanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid.

Molecular Properties

• Compound Name: (8S,11R,14S)-14-[[(2R)-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]hexanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
• PubChem CID: 158497432
• Molecular Formula: C50H63N5O8
• Molecular Weight: 862.08 g/mol
• Exact Mass: 861.47
• IUPAC Name: (8S,11R,14S)-14-[[(2R)-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]hexanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
• SMILES: CCCCc1ccc(-c2ccc(C(=O)C[C@@H](CCCCN)C(=O)N(C)[C@@H]3C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)O)Cc4ccc(OCCN)c(c4)-c4cc3ccc4OCCN)cc2)cc1
• InChI: InChI=1S/C50H63N5O8/c1-4-5-8-33-10-13-35(14-11-33)36-15-17-37(18-16-36)43(56)31-39(9-6-7-22-51)49(59)55(3)47-38-19-21-46(63-26-24-53)41(30-38)40-28-34(12-20-45(40)62-25-23-52)29-42(50(60)61)54-48(58)32(2)27-44(47)57/h10-21,28,30,32,39,42,47H,4-9,22-27,29,31,51-53H2,1-3H3,(H,54,58)(H,60,61)/t32-,39-,42+,47+/m1/s1
• InChIKey: HJLUXFMWFOORDM-HZSKDCEZSA-N
• XLogP: 6.28
• TPSA: 217.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.08
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,11R,14S)-14-[[(2R)-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]hexanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?

The IUPAC name of (8S,11R,14S)-14-[[(2R)-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]hexanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid (CID 158497432) is (8S,11R,14S)-14-[[(2R)-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]hexanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid.

What is the SMILES notation for (8S,11R,14S)-14-[[(2R)-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]hexanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?

The canonical SMILES for (8S,11R,14S)-14-[[(2R)-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]hexanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid is CCCCc1ccc(-c2ccc(C(=O)C[C@@H](CCCCN)C(=O)N(C)[C@@H]3C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)O)Cc4ccc(OCCN)c(c4)-c4cc3ccc4OCCN)cc2)cc1.

What is the InChIKey of (8S,11R,14S)-14-[[(2R)-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]hexanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?

The InChIKey is HJLUXFMWFOORDM-HZSKDCEZSA-N. The full InChI is InChI=1S/C50H63N5O8/c1-4-5-8-33-10-13-35(14-11-33)36-15-17-37(18-16-36)43(56)31-39(9-6-7-22-51)49(59)55(3)47-38-19-21-46(63-26-24-53)41(30-38)40-28-34(12-20-45(40)62-25-23-52)29-42(50(60)61)54-48(58)32(2)27-44(47)57/h10-21,28,30,32,39,42,47H,4-9,22-27,29,31,51-53H2,1-3H3,(H,54,58)(H,60,61)/t32-,39-,42+,47+/m1/s1.

What are the key properties of (8S,11R,14S)-14-[[(2R)-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]hexanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?

(8S,11R,14S)-14-[[(2R)-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]hexanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid has a molecular weight of 862.08 g/mol, XLogP of 6.28, 20 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11R,14S)-14-[[(2R)-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]hexanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid is sourced from PubChem (CID 158497432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).