(8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3-hydroxy-11-methyl-18-[2-[3-(methylamino)propylamino]ethoxy]-10,13-dioxo-N-[(2S)-3-oxobutan-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide

C50H63ClN8O8 — CID 126732059

IUPAC(8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3-hydroxy-11-methyl-18-[2-[3-(methylamino)propylamino]ethoxy]-10,13-dioxo-N-[(2S)-3-oxobutan-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
SMILESCNCCCNCCOc1ccc2cc1-c1cc(ccc1O)C[C@@H](C(=O)N[C@@H](C)C(C)=O)NC(=O)[C@H](C)NC(=O)[C@H]2N(C)C(=O)[C@H](CCCCN)NC(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C50H63ClN8O8/c1-30(32(3)60)55-48(64)42-28-33-10-20-43(61)39(27-33)40-29-37(17-21-44(40)67-26-25-54-24-8-23-53-4)45(49(65)56-31(2)46(62)58-42)59(5)50(66)41(9-6-7-22-52)57-47(63)36-13-11-34(12-14-36)35-15-18-38(51)19-16-35/h10-21,27,29-31,41-42,45,53-54,61H,6-9,22-26,28,52H2,1-5H3,(H,55,64)(H,56,65)(H,57,63)(H,58,62)/t30-,31-,41-,42-,45-/m0/s1
InChIKeyACMUUFDUCDUEPM-RSDXQRHMSA-N
MW939.55 g/mol
LogP4.02
Rot. Bonds20

About (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3-hydroxy-11-methyl-18-[2-[3-(methylamino)propylamino]ethoxy]-10,13-dioxo-N-[(2S)-3-oxobutan-2-yl]-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)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3-hydroxy-11-methyl-18-[2-[3-(methylamino)propylamino]ethoxy]-10,13-dioxo-N-[(2S)-3-oxobutan-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide (PubChem CID 126732059) has the molecular formula C50H63ClN8O8 and a molecular weight of 939.55 g/mol. Its IUPAC name is (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3-hydroxy-11-methyl-18-[2-[3-(methylamino)propylamino]ethoxy]-10,13-dioxo-N-[(2S)-3-oxobutan-2-yl]-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)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3-hydroxy-11-methyl-18-[2-[3-(methylamino)propylamino]ethoxy]-10,13-dioxo-N-[(2S)-3-oxobutan-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
PubChem CID126732059
Molecular FormulaC50H63ClN8O8
Molecular Weight939.55 g/mol
Exact Mass938.45
IUPAC Name(8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3-hydroxy-11-methyl-18-[2-[3-(methylamino)propylamino]ethoxy]-10,13-dioxo-N-[(2S)-3-oxobutan-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
SMILESCNCCCNCCOc1ccc2cc1-c1cc(ccc1O)C[C@@H](C(=O)N[C@@H](C)C(C)=O)NC(=O)[C@H](C)NC(=O)[C@H]2N(C)C(=O)[C@H](CCCCN)NC(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C50H63ClN8O8/c1-30(32(3)60)55-48(64)42-28-33-10-20-43(61)39(27-33)40-29-37(17-21-44(40)67-26-25-54-24-8-23-53-4)45(49(65)56-31(2)46(62)58-42)59(5)50(66)41(9-6-7-22-52)57-47(63)36-13-11-34(12-14-36)35-15-18-38(51)19-16-35/h10-21,27,29-31,41-42,45,53-54,61H,6-9,22-26,28,52H2,1-5H3,(H,55,64)(H,56,65)(H,57,63)(H,58,62)/t30-,31-,41-,42-,45-/m0/s1
InChIKeyACMUUFDUCDUEPM-RSDXQRHMSA-N
XLogP4.02
TPSA233.32 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500939.55
LogP ≤ 54.02
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3-hydroxy-11-methyl-18-[2-[3-(methylamino)propylamino]ethoxy]-10,13-dioxo-N-[(2S)-3-oxobutan-2-yl]-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)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3-hydroxy-11-methyl-18-[2-[3-(methylamino)propylamino]ethoxy]-10,13-dioxo-N-[(2S)-3-oxobutan-2-yl]-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)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3-hydroxy-11-methyl-18-[2-[3-(methylamino)propylamino]ethoxy]-10,13-dioxo-N-[(2S)-3-oxobutan-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide (CID 126732059) is (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3-hydroxy-11-methyl-18-[2-[3-(methylamino)propylamino]ethoxy]-10,13-dioxo-N-[(2S)-3-oxobutan-2-yl]-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)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3-hydroxy-11-methyl-18-[2-[3-(methylamino)propylamino]ethoxy]-10,13-dioxo-N-[(2S)-3-oxobutan-2-yl]-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)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3-hydroxy-11-methyl-18-[2-[3-(methylamino)propylamino]ethoxy]-10,13-dioxo-N-[(2S)-3-oxobutan-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide is CNCCCNCCOc1ccc2cc1-c1cc(ccc1O)C[C@@H](C(=O)N[C@@H](C)C(C)=O)NC(=O)[C@H](C)NC(=O)[C@H]2N(C)C(=O)[C@H](CCCCN)NC(=O)c1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3-hydroxy-11-methyl-18-[2-[3-(methylamino)propylamino]ethoxy]-10,13-dioxo-N-[(2S)-3-oxobutan-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?
The InChIKey is ACMUUFDUCDUEPM-RSDXQRHMSA-N. The full InChI is InChI=1S/C50H63ClN8O8/c1-30(32(3)60)55-48(64)42-28-33-10-20-43(61)39(27-33)40-29-37(17-21-44(40)67-26-25-54-24-8-23-53-4)45(49(65)56-31(2)46(62)58-42)59(5)50(66)41(9-6-7-22-52)57-47(63)36-13-11-34(12-14-36)35-15-18-38(51)19-16-35/h10-21,27,29-31,41-42,45,53-54,61H,6-9,22-26,28,52H2,1-5H3,(H,55,64)(H,56,65)(H,57,63)(H,58,62)/t30-,31-,41-,42-,45-/m0/s1.
What are the key properties of (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3-hydroxy-11-methyl-18-[2-[3-(methylamino)propylamino]ethoxy]-10,13-dioxo-N-[(2S)-3-oxobutan-2-yl]-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)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3-hydroxy-11-methyl-18-[2-[3-(methylamino)propylamino]ethoxy]-10,13-dioxo-N-[(2S)-3-oxobutan-2-yl]-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 939.55 g/mol, XLogP of 4.02, 20 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3-hydroxy-11-methyl-18-[2-[3-(methylamino)propylamino]ethoxy]-10,13-dioxo-N-[(2S)-3-oxobutan-2-yl]-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 126732059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).