(8S,11S,14S)-14-[[2-[[(2R)-2-[[(2R)-2-[acetyl(methyl)amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3,18-dihydroxy-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

C32H40N6O11 — CID 5287707

IUPAC(8S,11S,14S)-14-[[2-[[(2R)-2-[[(2R)-2-[acetyl(methyl)amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3,18-dihydroxy-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
SMILESCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2O
InChIInChI=1S/C32H40N6O11/c1-15(34-30(46)23(14-39)37(4)17(3)40)28(44)33-13-26(43)38(5)27-19-7-9-25(42)21(12-19)20-10-18(6-8-24(20)41)11-22(32(48)49)36-29(45)16(2)35-31(27)47/h6-10,12,15-16,22-23,27,39,41-42H,11,13-14H2,1-5H3,(H,33,44)(H,34,46)(H,35,47)(H,36,45)(H,48,49)/t15-,16+,22+,23-,27+/m1/s1
InChIKeyTUPFYYWHWXBPLS-YGBZZOJMSA-N
MW684.70 g/mol
LogP-1.65
Rot. Bonds9

About (8S,11S,14S)-14-[[2-[[(2R)-2-[[(2R)-2-[acetyl(methyl)amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3,18-dihydroxy-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)-14-[[2-[[(2R)-2-[[(2R)-2-[acetyl(methyl)amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3,18-dihydroxy-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 5287707) has the molecular formula C32H40N6O11 and a molecular weight of 684.70 g/mol. Its IUPAC name is (8S,11S,14S)-14-[[2-[[(2R)-2-[[(2R)-2-[acetyl(methyl)amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3,18-dihydroxy-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)-14-[[2-[[(2R)-2-[[(2R)-2-[acetyl(methyl)amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3,18-dihydroxy-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 CID5287707
Molecular FormulaC32H40N6O11
Molecular Weight684.70 g/mol
Exact Mass684.28
IUPAC Name(8S,11S,14S)-14-[[2-[[(2R)-2-[[(2R)-2-[acetyl(methyl)amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3,18-dihydroxy-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
SMILESCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2O
InChIInChI=1S/C32H40N6O11/c1-15(34-30(46)23(14-39)37(4)17(3)40)28(44)33-13-26(43)38(5)27-19-7-9-25(42)21(12-19)20-10-18(6-8-24(20)41)11-22(32(48)49)36-29(45)16(2)35-31(27)47/h6-10,12,15-16,22-23,27,39,41-42H,11,13-14H2,1-5H3,(H,33,44)(H,34,46)(H,35,47)(H,36,45)(H,48,49)/t15-,16+,22+,23-,27+/m1/s1
InChIKeyTUPFYYWHWXBPLS-YGBZZOJMSA-N
XLogP-1.65
TPSA255.01 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.70
LogP ≤ 5-1.65
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze (8S,11S,14S)-14-[[2-[[(2R)-2-[[(2R)-2-[acetyl(methyl)amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3,18-dihydroxy-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

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Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S)-14-[[2-[[(2R)-2-[[(2R)-2-[acetyl(methyl)amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3,18-dihydroxy-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)-14-[[2-[[(2R)-2-[[(2R)-2-[acetyl(methyl)amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3,18-dihydroxy-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 5287707) is (8S,11S,14S)-14-[[2-[[(2R)-2-[[(2R)-2-[acetyl(methyl)amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3,18-dihydroxy-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)-14-[[2-[[(2R)-2-[[(2R)-2-[acetyl(methyl)amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3,18-dihydroxy-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)-14-[[2-[[(2R)-2-[[(2R)-2-[acetyl(methyl)amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3,18-dihydroxy-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 CC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2O.
What is the InChIKey of (8S,11S,14S)-14-[[2-[[(2R)-2-[[(2R)-2-[acetyl(methyl)amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3,18-dihydroxy-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 TUPFYYWHWXBPLS-YGBZZOJMSA-N. The full InChI is InChI=1S/C32H40N6O11/c1-15(34-30(46)23(14-39)37(4)17(3)40)28(44)33-13-26(43)38(5)27-19-7-9-25(42)21(12-19)20-10-18(6-8-24(20)41)11-22(32(48)49)36-29(45)16(2)35-31(27)47/h6-10,12,15-16,22-23,27,39,41-42H,11,13-14H2,1-5H3,(H,33,44)(H,34,46)(H,35,47)(H,36,45)(H,48,49)/t15-,16+,22+,23-,27+/m1/s1.
What are the key properties of (8S,11S,14S)-14-[[2-[[(2R)-2-[[(2R)-2-[acetyl(methyl)amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3,18-dihydroxy-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)-14-[[2-[[(2R)-2-[[(2R)-2-[acetyl(methyl)amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3,18-dihydroxy-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 684.70 g/mol, XLogP of -1.65, 9 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11S,14S)-14-[[2-[[(2R)-2-[[(2R)-2-[acetyl(methyl)amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3,18-dihydroxy-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 5287707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).