(8S,11R,14S)-11-amino-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-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 126732394

IUPAC(8S,11R,14S)-11-amino-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-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)[C@H](CCCCN)NC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)[C@@H]1C(=O)N[C@@H](N)C(=O)N[C@H](C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2O
InChIInChI=1S/C39H41ClN6O8/c1-46(38(52)29(4-2-3-17-41)43-35(49)24-8-6-22(7-9-24)23-10-13-26(40)14-11-23)33-25-12-16-32(48)28(20-25)27-18-21(5-15-31(27)47)19-30(39(53)54)44-37(51)34(42)45-36(33)50/h5-16,18,20,29-30,33-34,47-48H,2-4,17,19,41-42H2,1H3,(H,43,49)(H,44,51)(H,45,50)(H,53,54)/t29-,30-,33-,34+/m0/s1
InChIKeyFHMLDXNQWXCSKQ-DCSZGZOJSA-N
MW757.24 g/mol
LogP3.04
Rot. Bonds10

About (8S,11R,14S)-11-amino-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-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,11R,14S)-11-amino-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-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 126732394) has the molecular formula C39H41ClN6O8 and a molecular weight of 757.24 g/mol. Its IUPAC name is (8S,11R,14S)-11-amino-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-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,11R,14S)-11-amino-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-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 CID126732394
Molecular FormulaC39H41ClN6O8
Molecular Weight757.24 g/mol
Exact Mass756.27
IUPAC Name(8S,11R,14S)-11-amino-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-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)[C@H](CCCCN)NC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)[C@@H]1C(=O)N[C@@H](N)C(=O)N[C@H](C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2O
InChIInChI=1S/C39H41ClN6O8/c1-46(38(52)29(4-2-3-17-41)43-35(49)24-8-6-22(7-9-24)23-10-13-26(40)14-11-23)33-25-12-16-32(48)28(20-25)27-18-21(5-15-31(27)47)19-30(39(53)54)44-37(51)34(42)45-36(33)50/h5-16,18,20,29-30,33-34,47-48H,2-4,17,19,41-42H2,1H3,(H,43,49)(H,44,51)(H,45,50)(H,53,54)/t29-,30-,33-,34+/m0/s1
InChIKeyFHMLDXNQWXCSKQ-DCSZGZOJSA-N
XLogP3.04
TPSA237.41 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.24
LogP ≤ 53.04
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (8S,11R,14S)-11-amino-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-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,11R,14S)-11-amino-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-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,11R,14S)-11-amino-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-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 126732394) is (8S,11R,14S)-11-amino-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-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,11R,14S)-11-amino-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-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,11R,14S)-11-amino-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-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)[C@H](CCCCN)NC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)[C@@H]1C(=O)N[C@@H](N)C(=O)N[C@H](C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2O.
What is the InChIKey of (8S,11R,14S)-11-amino-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-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 FHMLDXNQWXCSKQ-DCSZGZOJSA-N. The full InChI is InChI=1S/C39H41ClN6O8/c1-46(38(52)29(4-2-3-17-41)43-35(49)24-8-6-22(7-9-24)23-10-13-26(40)14-11-23)33-25-12-16-32(48)28(20-25)27-18-21(5-15-31(27)47)19-30(39(53)54)44-37(51)34(42)45-36(33)50/h5-16,18,20,29-30,33-34,47-48H,2-4,17,19,41-42H2,1H3,(H,43,49)(H,44,51)(H,45,50)(H,53,54)/t29-,30-,33-,34+/m0/s1.
What are the key properties of (8S,11R,14S)-11-amino-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-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,11R,14S)-11-amino-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-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 3.04, 10 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11R,14S)-11-amino-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-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 126732394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).