(8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-N-[(2S)-1-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-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-carboxamide

C46H49ClN8O8 — CID 118532078

IUPAC(8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-N-[(2S)-1-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-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-carboxamide
SMILESC[C@@H]1NC(=O)[C@@H](N(C)C(=O)[C@H](CCCCN)NC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c2ccc(O)c(c2)-c2cc(ccc2O)C[C@@H](C(=O)N[C@@H](C)C(=O)c2cnc[nH]2)NC1=O
InChIInChI=1S/C46H49ClN8O8/c1-25(41(58)37-23-49-24-50-37)51-44(61)36-21-27-7-17-38(56)33(20-27)34-22-31(14-18-39(34)57)40(45(62)52-26(2)42(59)54-36)55(3)46(63)35(6-4-5-19-48)53-43(60)30-10-8-28(9-11-30)29-12-15-32(47)16-13-29/h7-18,20,22-26,35-36,40,56-57H,4-6,19,21,48H2,1-3H3,(H,49,50)(H,51,61)(H,52,62)(H,53,60)(H,54,59)/t25-,26-,35-,36-,40-/m0/s1
InChIKeyOXBNZNXIKZAWHK-MIMZRUNYSA-N
MW877.40 g/mol
LogP4.17
Rot. Bonds13

About (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-N-[(2S)-1-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-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-carboxamide

(8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-N-[(2S)-1-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-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-carboxamide (PubChem CID 118532078) has the molecular formula C46H49ClN8O8 and a molecular weight of 877.40 g/mol. Its IUPAC name is (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-N-[(2S)-1-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-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-carboxamide.

Molecular Properties

Compound Name(8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-N-[(2S)-1-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-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-carboxamide
PubChem CID118532078
Molecular FormulaC46H49ClN8O8
Molecular Weight877.40 g/mol
Exact Mass876.34
IUPAC Name(8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-N-[(2S)-1-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-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-carboxamide
SMILESC[C@@H]1NC(=O)[C@@H](N(C)C(=O)[C@H](CCCCN)NC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c2ccc(O)c(c2)-c2cc(ccc2O)C[C@@H](C(=O)N[C@@H](C)C(=O)c2cnc[nH]2)NC1=O
InChIInChI=1S/C46H49ClN8O8/c1-25(41(58)37-23-49-24-50-37)51-44(61)36-21-27-7-17-38(56)33(20-27)34-22-31(14-18-39(34)57)40(45(62)52-26(2)42(59)54-36)55(3)46(63)35(6-4-5-19-48)53-43(60)30-10-8-28(9-11-30)29-12-15-32(47)16-13-29/h7-18,20,22-26,35-36,40,56-57H,4-6,19,21,48H2,1-3H3,(H,49,50)(H,51,61)(H,52,62)(H,53,60)(H,54,59)/t25-,26-,35-,36-,40-/m0/s1
InChIKeyOXBNZNXIKZAWHK-MIMZRUNYSA-N
XLogP4.17
TPSA248.94 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.40
LogP ≤ 54.17
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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]-3,18-dihydroxy-N-[(2S)-1-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-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-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]-3,18-dihydroxy-N-[(2S)-1-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-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-carboxamide?
The IUPAC name of (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-N-[(2S)-1-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-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-carboxamide (CID 118532078) is (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-N-[(2S)-1-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-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-carboxamide.
What is the SMILES notation for (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-N-[(2S)-1-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-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-carboxamide?
The canonical SMILES for (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-N-[(2S)-1-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-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-carboxamide is C[C@@H]1NC(=O)[C@@H](N(C)C(=O)[C@H](CCCCN)NC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c2ccc(O)c(c2)-c2cc(ccc2O)C[C@@H](C(=O)N[C@@H](C)C(=O)c2cnc[nH]2)NC1=O.
What is the InChIKey of (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-N-[(2S)-1-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-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-carboxamide?
The InChIKey is OXBNZNXIKZAWHK-MIMZRUNYSA-N. The full InChI is InChI=1S/C46H49ClN8O8/c1-25(41(58)37-23-49-24-50-37)51-44(61)36-21-27-7-17-38(56)33(20-27)34-22-31(14-18-39(34)57)40(45(62)52-26(2)42(59)54-36)55(3)46(63)35(6-4-5-19-48)53-43(60)30-10-8-28(9-11-30)29-12-15-32(47)16-13-29/h7-18,20,22-26,35-36,40,56-57H,4-6,19,21,48H2,1-3H3,(H,49,50)(H,51,61)(H,52,62)(H,53,60)(H,54,59)/t25-,26-,35-,36-,40-/m0/s1.
What are the key properties of (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-N-[(2S)-1-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-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-carboxamide?
(8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-N-[(2S)-1-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-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-carboxamide has a molecular weight of 877.40 g/mol, XLogP of 4.17, 13 rotatable bonds, 8 hydrogen bond donors, and 10 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]-3,18-dihydroxy-N-[(2S)-1-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-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-carboxamide is sourced from PubChem (CID 118532078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).