(3S,8R)-14,24-dimethoxy-6-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione

C32H35N5O7S — CID 170503998

IUPAC(3S,8R)-14,24-dimethoxy-6-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione
SMILESCOc1cc2ccc1CNC(=O)CCc1ccc(OC)c(c1)OCC(=O)N[C@@H]1CN(Cc3cc(=O)n4ccsc4n3)CC[C@@H]1O2
InChIInChI=1S/C32H35N5O7S/c1-41-26-7-3-20-4-8-29(38)33-16-21-5-6-23(15-27(21)42-2)44-25-9-10-36(18-24(25)35-30(39)19-43-28(26)13-20)17-22-14-31(40)37-11-12-45-32(37)34-22/h3,5-7,11-15,24-25H,4,8-10,16-19H2,1-2H3,(H,33,38)(H,35,39)/t24-,25+/m1/s1
InChIKeyYFOQQWPYJOJNAU-RPBOFIJWSA-N
MW633.73 g/mol
LogP2.55
Rot. Bonds4

About (3S,8R)-14,24-dimethoxy-6-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione

(3S,8R)-14,24-dimethoxy-6-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione (PubChem CID 170503998) has the molecular formula C32H35N5O7S and a molecular weight of 633.73 g/mol. Its IUPAC name is (3S,8R)-14,24-dimethoxy-6-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione.

Molecular Properties

Compound Name(3S,8R)-14,24-dimethoxy-6-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione
PubChem CID170503998
Molecular FormulaC32H35N5O7S
Molecular Weight633.73 g/mol
Exact Mass633.23
IUPAC Name(3S,8R)-14,24-dimethoxy-6-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione
SMILESCOc1cc2ccc1CNC(=O)CCc1ccc(OC)c(c1)OCC(=O)N[C@@H]1CN(Cc3cc(=O)n4ccsc4n3)CC[C@@H]1O2
InChIInChI=1S/C32H35N5O7S/c1-41-26-7-3-20-4-8-29(38)33-16-21-5-6-23(15-27(21)42-2)44-25-9-10-36(18-24(25)35-30(39)19-43-28(26)13-20)17-22-14-31(40)37-11-12-45-32(37)34-22/h3,5-7,11-15,24-25H,4,8-10,16-19H2,1-2H3,(H,33,38)(H,35,39)/t24-,25+/m1/s1
InChIKeyYFOQQWPYJOJNAU-RPBOFIJWSA-N
XLogP2.55
TPSA132.73 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.73
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (3S,8R)-14,24-dimethoxy-6-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione with MolForge

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Related Compounds

(3S,8R)-6-ethylsulfonyl-14,24-dimethoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione
CID 171387178
(3S,8R)-14,24-dimethoxy-6-[(E)-3-phenylprop-2-enyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione
CID 169411717
(3S,8R)-14,24-dimethoxy-6-(3-methoxypropanoyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione
CID 170505409
N-[2-[(3S,8R)-14,24-dimethoxy-10,20-dioxo-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaen-6-yl]-2-oxoethyl]thiophene-2-sulfonamide
CID 169412684
(3S,8R)-14,24-dimethoxy-6-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione
CID 169412765
(3S,8R)-14,24-dimethoxy-6-(5-methoxy-2-methylpyridine-4-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione
CID 169411168
(3S,8R)-14,24-dimethoxy-6-(5-methyl-1,3-oxazole-4-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione
CID 170507759
(3S,8R)-6-(imidazo[1,2-a]pyridine-6-carbonyl)-14,24-dimethoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione
CID 170502570
(3S,8R)-6-(4-tert-butylbenzoyl)-14,24-dimethoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione
CID 170502189
(3S,8R)-6-(1-aminocyclobutanecarbonyl)-14,24-dimethoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione
CID 170506512
(3S,8R)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-14,24-dimethoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione
CID 170509564
(3S,8R)-14,24-dimethoxy-6-(2-methyl-6-oxo-1H-pyridine-4-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione
CID 170504919

Frequently Asked Questions

What is the IUPAC name of (3S,8R)-14,24-dimethoxy-6-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione?
The IUPAC name of (3S,8R)-14,24-dimethoxy-6-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione (CID 170503998) is (3S,8R)-14,24-dimethoxy-6-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione.
What is the SMILES notation for (3S,8R)-14,24-dimethoxy-6-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione?
The canonical SMILES for (3S,8R)-14,24-dimethoxy-6-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione is COc1cc2ccc1CNC(=O)CCc1ccc(OC)c(c1)OCC(=O)N[C@@H]1CN(Cc3cc(=O)n4ccsc4n3)CC[C@@H]1O2.
What is the InChIKey of (3S,8R)-14,24-dimethoxy-6-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione?
The InChIKey is YFOQQWPYJOJNAU-RPBOFIJWSA-N. The full InChI is InChI=1S/C32H35N5O7S/c1-41-26-7-3-20-4-8-29(38)33-16-21-5-6-23(15-27(21)42-2)44-25-9-10-36(18-24(25)35-30(39)19-43-28(26)13-20)17-22-14-31(40)37-11-12-45-32(37)34-22/h3,5-7,11-15,24-25H,4,8-10,16-19H2,1-2H3,(H,33,38)(H,35,39)/t24-,25+/m1/s1.
What are the key properties of (3S,8R)-14,24-dimethoxy-6-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione?
(3S,8R)-14,24-dimethoxy-6-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione has a molecular weight of 633.73 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R)-14,24-dimethoxy-6-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione is sourced from PubChem (CID 170503998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).