(8S)-3,18-bis(2-aminoethoxy)-14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-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

C39H41ClN6O8 — CID 126732426

IUPAC(8S)-3,18-bis(2-aminoethoxy)-14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-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
SMILESCN(C(=O)CNC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C1C(=O)NCC(=O)N[C@H](C(=O)O)Cc2ccc(OCCN)c(c2)-c2cc1ccc2OCCN
InChIInChI=1S/C39H41ClN6O8/c1-46(35(48)22-44-37(49)26-5-3-24(4-6-26)25-7-10-28(40)11-8-25)36-27-9-13-33(54-17-15-42)30(20-27)29-18-23(2-12-32(29)53-16-14-41)19-31(39(51)52)45-34(47)21-43-38(36)50/h2-13,18,20,31,36H,14-17,19,21-22,41-42H2,1H3,(H,43,50)(H,44,49)(H,45,47)(H,51,52)/t31-,36?/m0/s1
InChIKeyYMHGVUXKVNOQPJ-BRKUKBBPSA-N
MW757.24 g/mol
LogP2.52
Rot. Bonds12

About (8S)-3,18-bis(2-aminoethoxy)-14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-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)-3,18-bis(2-aminoethoxy)-14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-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 126732426) has the molecular formula C39H41ClN6O8 and a molecular weight of 757.24 g/mol. Its IUPAC name is (8S)-3,18-bis(2-aminoethoxy)-14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-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)-3,18-bis(2-aminoethoxy)-14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-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 CID126732426
Molecular FormulaC39H41ClN6O8
Molecular Weight757.24 g/mol
Exact Mass756.27
IUPAC Name(8S)-3,18-bis(2-aminoethoxy)-14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-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
SMILESCN(C(=O)CNC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C1C(=O)NCC(=O)N[C@H](C(=O)O)Cc2ccc(OCCN)c(c2)-c2cc1ccc2OCCN
InChIInChI=1S/C39H41ClN6O8/c1-46(35(48)22-44-37(49)26-5-3-24(4-6-26)25-7-10-28(40)11-8-25)36-27-9-13-33(54-17-15-42)30(20-27)29-18-23(2-12-32(29)53-16-14-41)19-31(39(51)52)45-34(47)21-43-38(36)50/h2-13,18,20,31,36H,14-17,19,21-22,41-42H2,1H3,(H,43,50)(H,44,49)(H,45,47)(H,51,52)/t31-,36?/m0/s1
InChIKeyYMHGVUXKVNOQPJ-BRKUKBBPSA-N
XLogP2.52
TPSA215.41 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.24
LogP ≤ 52.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (8S)-3,18-bis(2-aminoethoxy)-14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-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

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Frequently Asked Questions

What is the IUPAC name of (8S)-3,18-bis(2-aminoethoxy)-14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-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)-3,18-bis(2-aminoethoxy)-14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-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 126732426) is (8S)-3,18-bis(2-aminoethoxy)-14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-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)-3,18-bis(2-aminoethoxy)-14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-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)-3,18-bis(2-aminoethoxy)-14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-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 CN(C(=O)CNC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C1C(=O)NCC(=O)N[C@H](C(=O)O)Cc2ccc(OCCN)c(c2)-c2cc1ccc2OCCN.
What is the InChIKey of (8S)-3,18-bis(2-aminoethoxy)-14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-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 YMHGVUXKVNOQPJ-BRKUKBBPSA-N. The full InChI is InChI=1S/C39H41ClN6O8/c1-46(35(48)22-44-37(49)26-5-3-24(4-6-26)25-7-10-28(40)11-8-25)36-27-9-13-33(54-17-15-42)30(20-27)29-18-23(2-12-32(29)53-16-14-41)19-31(39(51)52)45-34(47)21-43-38(36)50/h2-13,18,20,31,36H,14-17,19,21-22,41-42H2,1H3,(H,43,50)(H,44,49)(H,45,47)(H,51,52)/t31-,36?/m0/s1.
What are the key properties of (8S)-3,18-bis(2-aminoethoxy)-14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-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)-3,18-bis(2-aminoethoxy)-14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-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 757.24 g/mol, XLogP of 2.52, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-3,18-bis(2-aminoethoxy)-14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-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 126732426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).