(8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-4-amino-2-(nonanoylamino)butanoyl]-methylamino]-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-carboxylic acid

C38H57N7O8 — CID 118532126

IUPAC(8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-4-amino-2-(nonanoylamino)butanoyl]-methylamino]-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-carboxylic acid
SMILESCCCCCCCCC(=O)N[C@@H](CCN)C(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2ccc(OCCN)c(c2)-c2cc1ccc2OCCN
InChIInChI=1S/C38H57N7O8/c1-4-5-6-7-8-9-10-33(46)43-29(15-16-39)37(49)45(3)34-26-12-14-32(53-20-18-41)28(23-26)27-21-25(11-13-31(27)52-19-17-40)22-30(38(50)51)44-35(47)24(2)42-36(34)48/h11-14,21,23-24,29-30,34H,4-10,15-20,22,39-41H2,1-3H3,(H,42,48)(H,43,46)(H,44,47)(H,50,51)/t24-,29-,30-,34-/m0/s1
InChIKeyFLXMWWNZSVXRBH-HLVZCZPHSA-N
MW739.91 g/mol
LogP1.74
Rot. Bonds19

About (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-4-amino-2-(nonanoylamino)butanoyl]-methylamino]-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-carboxylic acid

(8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-4-amino-2-(nonanoylamino)butanoyl]-methylamino]-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-carboxylic acid (PubChem CID 118532126) has the molecular formula C38H57N7O8 and a molecular weight of 739.91 g/mol. Its IUPAC name is (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-4-amino-2-(nonanoylamino)butanoyl]-methylamino]-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-carboxylic acid.

Molecular Properties

Compound Name(8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-4-amino-2-(nonanoylamino)butanoyl]-methylamino]-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-carboxylic acid
PubChem CID118532126
Molecular FormulaC38H57N7O8
Molecular Weight739.91 g/mol
Exact Mass739.43
IUPAC Name(8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-4-amino-2-(nonanoylamino)butanoyl]-methylamino]-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-carboxylic acid
SMILESCCCCCCCCC(=O)N[C@@H](CCN)C(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2ccc(OCCN)c(c2)-c2cc1ccc2OCCN
InChIInChI=1S/C38H57N7O8/c1-4-5-6-7-8-9-10-33(46)43-29(15-16-39)37(49)45(3)34-26-12-14-32(53-20-18-41)28(23-26)27-21-25(11-13-31(27)52-19-17-40)22-30(38(50)51)44-35(47)24(2)42-36(34)48/h11-14,21,23-24,29-30,34H,4-10,15-20,22,39-41H2,1-3H3,(H,42,48)(H,43,46)(H,44,47)(H,50,51)/t24-,29-,30-,34-/m0/s1
InChIKeyFLXMWWNZSVXRBH-HLVZCZPHSA-N
XLogP1.74
TPSA241.43 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.91
LogP ≤ 51.74
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-4-amino-2-(nonanoylamino)butanoyl]-methylamino]-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-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-4-amino-2-(nonanoylamino)butanoyl]-methylamino]-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-carboxylic acid?
The IUPAC name of (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-4-amino-2-(nonanoylamino)butanoyl]-methylamino]-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-carboxylic acid (CID 118532126) is (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-4-amino-2-(nonanoylamino)butanoyl]-methylamino]-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-carboxylic acid.
What is the SMILES notation for (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-4-amino-2-(nonanoylamino)butanoyl]-methylamino]-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-carboxylic acid?
The canonical SMILES for (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-4-amino-2-(nonanoylamino)butanoyl]-methylamino]-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-carboxylic acid is CCCCCCCCC(=O)N[C@@H](CCN)C(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2ccc(OCCN)c(c2)-c2cc1ccc2OCCN.
What is the InChIKey of (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-4-amino-2-(nonanoylamino)butanoyl]-methylamino]-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-carboxylic acid?
The InChIKey is FLXMWWNZSVXRBH-HLVZCZPHSA-N. The full InChI is InChI=1S/C38H57N7O8/c1-4-5-6-7-8-9-10-33(46)43-29(15-16-39)37(49)45(3)34-26-12-14-32(53-20-18-41)28(23-26)27-21-25(11-13-31(27)52-19-17-40)22-30(38(50)51)44-35(47)24(2)42-36(34)48/h11-14,21,23-24,29-30,34H,4-10,15-20,22,39-41H2,1-3H3,(H,42,48)(H,43,46)(H,44,47)(H,50,51)/t24-,29-,30-,34-/m0/s1.
What are the key properties of (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-4-amino-2-(nonanoylamino)butanoyl]-methylamino]-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-carboxylic acid?
(8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-4-amino-2-(nonanoylamino)butanoyl]-methylamino]-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-carboxylic acid has a molecular weight of 739.91 g/mol, XLogP of 1.74, 19 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-4-amino-2-(nonanoylamino)butanoyl]-methylamino]-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-carboxylic acid is sourced from PubChem (CID 118532126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).