(2S,3R,4R,6R)-11-chloro-3-methoxy-4-[[5-(5-methoxy-1H-indol-3-yl)-1,3-thiazol-2-yl]-methylamino]-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8(13),9,11,14,19,21,23,25,27-nonaen-16-one

C40H33ClN6O4S — CID 155566020

IUPAC(2S,3R,4R,6R)-11-chloro-3-methoxy-4-[[5-(5-methoxy-1H-indol-3-yl)-1,3-thiazol-2-yl]-methylamino]-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8(13),9,11,14,19,21,23,25,27-nonaen-16-one
SMILESCOc1ccc2[nH]cc(-c3cnc(N(C)[C@@H]4C[C@H]5O[C@@](C)([C@@H]4OC)n4c6ccccc6c6c7c(c8c9cc(Cl)ccc9n5c8c64)C(=O)NC7)s3)c2c1
InChIInChI=1S/C40H33ClN6O4S/c1-40-37(50-4)29(45(2)39-44-18-30(52-39)24-16-42-26-11-10-20(49-3)14-22(24)26)15-31(51-40)46-27-12-9-19(41)13-23(27)33-34-25(17-43-38(34)48)32-21-7-5-6-8-28(21)47(40)36(32)35(33)46/h5-14,16,18,29,31,37,42H,15,17H2,1-4H3,(H,43,48)/t29-,31-,37-,40+/m1/s1
InChIKeyBQKNBMOSPGBQTK-UGGVDALXSA-N
MW729.26 g/mol
LogP8.54
Rot. Bonds5

About (2S,3R,4R,6R)-11-chloro-3-methoxy-4-[[5-(5-methoxy-1H-indol-3-yl)-1,3-thiazol-2-yl]-methylamino]-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8(13),9,11,14,19,21,23,25,27-nonaen-16-one

(2S,3R,4R,6R)-11-chloro-3-methoxy-4-[[5-(5-methoxy-1H-indol-3-yl)-1,3-thiazol-2-yl]-methylamino]-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8(13),9,11,14,19,21,23,25,27-nonaen-16-one (PubChem CID 155566020) has the molecular formula C40H33ClN6O4S and a molecular weight of 729.26 g/mol. Its IUPAC name is (2S,3R,4R,6R)-11-chloro-3-methoxy-4-[[5-(5-methoxy-1H-indol-3-yl)-1,3-thiazol-2-yl]-methylamino]-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8(13),9,11,14,19,21,23,25,27-nonaen-16-one.

Molecular Properties

Compound Name(2S,3R,4R,6R)-11-chloro-3-methoxy-4-[[5-(5-methoxy-1H-indol-3-yl)-1,3-thiazol-2-yl]-methylamino]-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8(13),9,11,14,19,21,23,25,27-nonaen-16-one
PubChem CID155566020
Molecular FormulaC40H33ClN6O4S
Molecular Weight729.26 g/mol
Exact Mass728.20
IUPAC Name(2S,3R,4R,6R)-11-chloro-3-methoxy-4-[[5-(5-methoxy-1H-indol-3-yl)-1,3-thiazol-2-yl]-methylamino]-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8(13),9,11,14,19,21,23,25,27-nonaen-16-one
SMILESCOc1ccc2[nH]cc(-c3cnc(N(C)[C@@H]4C[C@H]5O[C@@](C)([C@@H]4OC)n4c6ccccc6c6c7c(c8c9cc(Cl)ccc9n5c8c64)C(=O)NC7)s3)c2c1
InChIInChI=1S/C40H33ClN6O4S/c1-40-37(50-4)29(45(2)39-44-18-30(52-39)24-16-42-26-11-10-20(49-3)14-22(24)26)15-31(51-40)46-27-12-9-19(41)13-23(27)33-34-25(17-43-38(34)48)32-21-7-5-6-8-28(21)47(40)36(32)35(33)46/h5-14,16,18,29,31,37,42H,15,17H2,1-4H3,(H,43,48)/t29-,31-,37-,40+/m1/s1
InChIKeyBQKNBMOSPGBQTK-UGGVDALXSA-N
XLogP8.54
TPSA98.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.26
LogP ≤ 58.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S,3R,4R,6R)-11-chloro-3-methoxy-4-[[5-(5-methoxy-1H-indol-3-yl)-1,3-thiazol-2-yl]-methylamino]-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8(13),9,11,14,19,21,23,25,27-nonaen-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,6R)-11-chloro-3-methoxy-4-[[5-(5-methoxy-1H-indol-3-yl)-1,3-thiazol-2-yl]-methylamino]-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8(13),9,11,14,19,21,23,25,27-nonaen-16-one?
The IUPAC name of (2S,3R,4R,6R)-11-chloro-3-methoxy-4-[[5-(5-methoxy-1H-indol-3-yl)-1,3-thiazol-2-yl]-methylamino]-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8(13),9,11,14,19,21,23,25,27-nonaen-16-one (CID 155566020) is (2S,3R,4R,6R)-11-chloro-3-methoxy-4-[[5-(5-methoxy-1H-indol-3-yl)-1,3-thiazol-2-yl]-methylamino]-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8(13),9,11,14,19,21,23,25,27-nonaen-16-one.
What is the SMILES notation for (2S,3R,4R,6R)-11-chloro-3-methoxy-4-[[5-(5-methoxy-1H-indol-3-yl)-1,3-thiazol-2-yl]-methylamino]-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8(13),9,11,14,19,21,23,25,27-nonaen-16-one?
The canonical SMILES for (2S,3R,4R,6R)-11-chloro-3-methoxy-4-[[5-(5-methoxy-1H-indol-3-yl)-1,3-thiazol-2-yl]-methylamino]-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8(13),9,11,14,19,21,23,25,27-nonaen-16-one is COc1ccc2[nH]cc(-c3cnc(N(C)[C@@H]4C[C@H]5O[C@@](C)([C@@H]4OC)n4c6ccccc6c6c7c(c8c9cc(Cl)ccc9n5c8c64)C(=O)NC7)s3)c2c1.
What is the InChIKey of (2S,3R,4R,6R)-11-chloro-3-methoxy-4-[[5-(5-methoxy-1H-indol-3-yl)-1,3-thiazol-2-yl]-methylamino]-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8(13),9,11,14,19,21,23,25,27-nonaen-16-one?
The InChIKey is BQKNBMOSPGBQTK-UGGVDALXSA-N. The full InChI is InChI=1S/C40H33ClN6O4S/c1-40-37(50-4)29(45(2)39-44-18-30(52-39)24-16-42-26-11-10-20(49-3)14-22(24)26)15-31(51-40)46-27-12-9-19(41)13-23(27)33-34-25(17-43-38(34)48)32-21-7-5-6-8-28(21)47(40)36(32)35(33)46/h5-14,16,18,29,31,37,42H,15,17H2,1-4H3,(H,43,48)/t29-,31-,37-,40+/m1/s1.
What are the key properties of (2S,3R,4R,6R)-11-chloro-3-methoxy-4-[[5-(5-methoxy-1H-indol-3-yl)-1,3-thiazol-2-yl]-methylamino]-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8(13),9,11,14,19,21,23,25,27-nonaen-16-one?
(2S,3R,4R,6R)-11-chloro-3-methoxy-4-[[5-(5-methoxy-1H-indol-3-yl)-1,3-thiazol-2-yl]-methylamino]-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8(13),9,11,14,19,21,23,25,27-nonaen-16-one has a molecular weight of 729.26 g/mol, XLogP of 8.54, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,6R)-11-chloro-3-methoxy-4-[[5-(5-methoxy-1H-indol-3-yl)-1,3-thiazol-2-yl]-methylamino]-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8(13),9,11,14,19,21,23,25,27-nonaen-16-one is sourced from PubChem (CID 155566020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).