(8S,11S,14S)-14-[[2-[[(2R)-2-[[(2R)-2-[acetyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-phenylbutanoyl]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

C39H46N6O11 — CID 126687963

IUPAC(8S,11S,14S)-14-[[2-[[(2R)-2-[[(2R)-2-[acetyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-phenylbutanoyl]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](CCc1ccccc1)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/C39H46N6O11/c1-21-35(51)43-29(39(55)56)17-24-11-14-31(48)26(16-24)27-18-25(12-15-32(27)49)34(38(54)41-21)45(4)33(50)19-40-36(52)28(13-10-23-8-6-5-7-9-23)42-37(53)30(20-46)44(3)22(2)47/h5-9,11-12,14-16,18,21,28-30,34,46,48-49H,10,13,17,19-20H2,1-4H3,(H,40,52)(H,41,54)(H,42,53)(H,43,51)(H,55,56)/t21-,28+,29-,30+,34-/m0/s1
InChIKeyPFOPWEMWQNJHSE-GQGKWMNTSA-N
MW774.83 g/mol
LogP-0.03
Rot. Bonds12

About (8S,11S,14S)-14-[[2-[[(2R)-2-[[(2R)-2-[acetyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-phenylbutanoyl]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]-4-phenylbutanoyl]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 126687963) has the molecular formula C39H46N6O11 and a molecular weight of 774.83 g/mol. Its IUPAC name is (8S,11S,14S)-14-[[2-[[(2R)-2-[[(2R)-2-[acetyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-phenylbutanoyl]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]-4-phenylbutanoyl]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 CID126687963
Molecular FormulaC39H46N6O11
Molecular Weight774.83 g/mol
Exact Mass774.32
IUPAC Name(8S,11S,14S)-14-[[2-[[(2R)-2-[[(2R)-2-[acetyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-phenylbutanoyl]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](CCc1ccccc1)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/C39H46N6O11/c1-21-35(51)43-29(39(55)56)17-24-11-14-31(48)26(16-24)27-18-25(12-15-32(27)49)34(38(54)41-21)45(4)33(50)19-40-36(52)28(13-10-23-8-6-5-7-9-23)42-37(53)30(20-46)44(3)22(2)47/h5-9,11-12,14-16,18,21,28-30,34,46,48-49H,10,13,17,19-20H2,1-4H3,(H,40,52)(H,41,54)(H,42,53)(H,43,51)(H,55,56)/t21-,28+,29-,30+,34-/m0/s1
InChIKeyPFOPWEMWQNJHSE-GQGKWMNTSA-N
XLogP-0.03
TPSA255.01 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.83
LogP ≤ 5-0.03
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze (8S,11S,14S)-14-[[2-[[(2R)-2-[[(2R)-2-[acetyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-phenylbutanoyl]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]-4-phenylbutanoyl]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]-4-phenylbutanoyl]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 126687963) is (8S,11S,14S)-14-[[2-[[(2R)-2-[[(2R)-2-[acetyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-phenylbutanoyl]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]-4-phenylbutanoyl]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]-4-phenylbutanoyl]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](CCc1ccccc1)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]-4-phenylbutanoyl]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 PFOPWEMWQNJHSE-GQGKWMNTSA-N. The full InChI is InChI=1S/C39H46N6O11/c1-21-35(51)43-29(39(55)56)17-24-11-14-31(48)26(16-24)27-18-25(12-15-32(27)49)34(38(54)41-21)45(4)33(50)19-40-36(52)28(13-10-23-8-6-5-7-9-23)42-37(53)30(20-46)44(3)22(2)47/h5-9,11-12,14-16,18,21,28-30,34,46,48-49H,10,13,17,19-20H2,1-4H3,(H,40,52)(H,41,54)(H,42,53)(H,43,51)(H,55,56)/t21-,28+,29-,30+,34-/m0/s1.
What are the key properties of (8S,11S,14S)-14-[[2-[[(2R)-2-[[(2R)-2-[acetyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-phenylbutanoyl]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]-4-phenylbutanoyl]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 774.83 g/mol, XLogP of -0.03, 12 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]-4-phenylbutanoyl]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 126687963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).