(1R,12E,22S,25S)-3,23-dioxo-22-propan-2-yl-2-oxa-19-thia-4,21,24,28-tetrazapentacyclo[22.2.1.14,7.117,20.06,11]nonacosa-6,8,10,12,17,20(28)-hexaene-25-carboxylic acid

C27H32N4O5S — CID 135926405

IUPAC(1R,12E,22S,25S)-3,23-dioxo-22-propan-2-yl-2-oxa-19-thia-4,21,24,28-tetrazapentacyclo[22.2.1.14,7.117,20.06,11]nonacosa-6,8,10,12,17,20(28)-hexaene-25-carboxylic acid
SMILESCC(C)[C@@H]1Nc2nc(cs2)CCC/C=C\c2cccc3c2CN(C3)C(=O)O[C@@H]2C[C@@H](C(=O)O)N(C2)C1=O
InChIInChI=1S/C27H32N4O5S/c1-16(2)23-24(32)31-13-20(11-22(31)25(33)34)36-27(35)30-12-18-9-6-8-17(21(18)14-30)7-4-3-5-10-19-15-37-26(28-19)29-23/h4,6-9,15-16,20,22-23H,3,5,10-14H2,1-2H3,(H,28,29)(H,33,34)/b7-4-/t20-,22+,23+/m1/s1
InChIKeyCRLBDVIOCCPHLG-DNZIOVKOSA-N
MW524.64 g/mol
LogP4.14
Rot. Bonds2

About (1R,12E,22S,25S)-3,23-dioxo-22-propan-2-yl-2-oxa-19-thia-4,21,24,28-tetrazapentacyclo[22.2.1.14,7.117,20.06,11]nonacosa-6,8,10,12,17,20(28)-hexaene-25-carboxylic acid

(1R,12E,22S,25S)-3,23-dioxo-22-propan-2-yl-2-oxa-19-thia-4,21,24,28-tetrazapentacyclo[22.2.1.14,7.117,20.06,11]nonacosa-6,8,10,12,17,20(28)-hexaene-25-carboxylic acid (PubChem CID 135926405) has the molecular formula C27H32N4O5S and a molecular weight of 524.64 g/mol. Its IUPAC name is (1R,12E,22S,25S)-3,23-dioxo-22-propan-2-yl-2-oxa-19-thia-4,21,24,28-tetrazapentacyclo[22.2.1.14,7.117,20.06,11]nonacosa-6,8,10,12,17,20(28)-hexaene-25-carboxylic acid.

Molecular Properties

Compound Name(1R,12E,22S,25S)-3,23-dioxo-22-propan-2-yl-2-oxa-19-thia-4,21,24,28-tetrazapentacyclo[22.2.1.14,7.117,20.06,11]nonacosa-6,8,10,12,17,20(28)-hexaene-25-carboxylic acid
PubChem CID135926405
Molecular FormulaC27H32N4O5S
Molecular Weight524.64 g/mol
Exact Mass524.21
IUPAC Name(1R,12E,22S,25S)-3,23-dioxo-22-propan-2-yl-2-oxa-19-thia-4,21,24,28-tetrazapentacyclo[22.2.1.14,7.117,20.06,11]nonacosa-6,8,10,12,17,20(28)-hexaene-25-carboxylic acid
SMILESCC(C)[C@@H]1Nc2nc(cs2)CCC/C=C\c2cccc3c2CN(C3)C(=O)O[C@@H]2C[C@@H](C(=O)O)N(C2)C1=O
InChIInChI=1S/C27H32N4O5S/c1-16(2)23-24(32)31-13-20(11-22(31)25(33)34)36-27(35)30-12-18-9-6-8-17(21(18)14-30)7-4-3-5-10-19-15-37-26(28-19)29-23/h4,6-9,15-16,20,22-23H,3,5,10-14H2,1-2H3,(H,28,29)(H,33,34)/b7-4-/t20-,22+,23+/m1/s1
InChIKeyCRLBDVIOCCPHLG-DNZIOVKOSA-N
XLogP4.14
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.64
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1R,12E,22S,25S)-3,23-dioxo-22-propan-2-yl-2-oxa-19-thia-4,21,24,28-tetrazapentacyclo[22.2.1.14,7.117,20.06,11]nonacosa-6,8,10,12,17,20(28)-hexaene-25-carboxylic acid with MolForge

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Related Compounds

(1R,12E,22S,25S)-22-[(2S)-butan-2-yl]-3,23-dioxo-2-oxa-19-thia-4,21,24,28-tetrazapentacyclo[22.2.1.14,7.117,20.06,11]nonacosa-6,8,10,12,17,20(28)-hexaene-25-carboxylic acid
CID 135926420
(1R,12Z,22S,25S)-22-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-3,23-dioxo-2-oxa-19-thia-4,21,24,28-tetrazapentacyclo[22.2.1.14,7.117,20.06,11]nonacosa-6,8,10,12,17,20(28)-hexaene-25-carboxamide
CID 140540727
(4R,6S,9S,16E)-6-acetyl-9-propan-2-yl-3,12-dioxa-1,7,10-triazatetracyclo[20.3.1.14,7.018,23]heptacosa-16,18,20,22-tetraene-2,8,11-trione
CID 90160267
(3R,5S,8S)-7-oxo-23-phenyl-8-propan-2-yl-2-oxa-11-thia-6,9,22,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,18(26),19,21(25),22-heptaene-5-carboxylic acid
CID 135926403
(1R,12E,23S)-3,21-dioxo-18-(trifluoromethyl)-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxylic acid
CID 162555029
(1R,20S,23S)-3,21-dioxo-20-propan-2-yl-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxylic acid;2,2,2-trifluoroacetic acid
CID 173069397
methyl (1R,12E,21S,24S)-16,16-dimethyl-21-(1-methylcyclohexyl)-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxylate
CID 45379939
(1R,12E,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-20-propan-2-yl-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide
CID 45273051
(1R,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17-methyl-3,18,21-trioxo-20-propan-2-yl-2-oxa-4,17,19,22-tetrazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide
CID 91337718
methyl (1R,12E,22S,25S)-22-tert-butyl-17,17-dimethyl-3,20,23-trioxo-2,19-dioxa-4,21,24-triazatetracyclo[22.2.1.14,7.06,11]octacosa-6,8,10,12-tetraene-25-carboxylate
CID 143402851
(1R,19S,22S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,17,20-trioxo-19-propan-2-yl-2,16-dioxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide
CID 90897380
(1R,12E,19S,22S)-19-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methyl-3,17,20-trioxo-2-oxa-4,16,18,21-tetrazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide;(1R,12E,19S,22S)-19-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,17,20-trioxo-2-oxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide;(1R,12E,19S,22S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methyl-3,17,20-trioxo-19-propan-2-yl-2-oxa-4,16,18,21-tetrazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide
CID 158325012

Frequently Asked Questions

What is the IUPAC name of (1R,12E,22S,25S)-3,23-dioxo-22-propan-2-yl-2-oxa-19-thia-4,21,24,28-tetrazapentacyclo[22.2.1.14,7.117,20.06,11]nonacosa-6,8,10,12,17,20(28)-hexaene-25-carboxylic acid?
The IUPAC name of (1R,12E,22S,25S)-3,23-dioxo-22-propan-2-yl-2-oxa-19-thia-4,21,24,28-tetrazapentacyclo[22.2.1.14,7.117,20.06,11]nonacosa-6,8,10,12,17,20(28)-hexaene-25-carboxylic acid (CID 135926405) is (1R,12E,22S,25S)-3,23-dioxo-22-propan-2-yl-2-oxa-19-thia-4,21,24,28-tetrazapentacyclo[22.2.1.14,7.117,20.06,11]nonacosa-6,8,10,12,17,20(28)-hexaene-25-carboxylic acid.
What is the SMILES notation for (1R,12E,22S,25S)-3,23-dioxo-22-propan-2-yl-2-oxa-19-thia-4,21,24,28-tetrazapentacyclo[22.2.1.14,7.117,20.06,11]nonacosa-6,8,10,12,17,20(28)-hexaene-25-carboxylic acid?
The canonical SMILES for (1R,12E,22S,25S)-3,23-dioxo-22-propan-2-yl-2-oxa-19-thia-4,21,24,28-tetrazapentacyclo[22.2.1.14,7.117,20.06,11]nonacosa-6,8,10,12,17,20(28)-hexaene-25-carboxylic acid is CC(C)[C@@H]1Nc2nc(cs2)CCC/C=C\c2cccc3c2CN(C3)C(=O)O[C@@H]2C[C@@H](C(=O)O)N(C2)C1=O.
What is the InChIKey of (1R,12E,22S,25S)-3,23-dioxo-22-propan-2-yl-2-oxa-19-thia-4,21,24,28-tetrazapentacyclo[22.2.1.14,7.117,20.06,11]nonacosa-6,8,10,12,17,20(28)-hexaene-25-carboxylic acid?
The InChIKey is CRLBDVIOCCPHLG-DNZIOVKOSA-N. The full InChI is InChI=1S/C27H32N4O5S/c1-16(2)23-24(32)31-13-20(11-22(31)25(33)34)36-27(35)30-12-18-9-6-8-17(21(18)14-30)7-4-3-5-10-19-15-37-26(28-19)29-23/h4,6-9,15-16,20,22-23H,3,5,10-14H2,1-2H3,(H,28,29)(H,33,34)/b7-4-/t20-,22+,23+/m1/s1.
What are the key properties of (1R,12E,22S,25S)-3,23-dioxo-22-propan-2-yl-2-oxa-19-thia-4,21,24,28-tetrazapentacyclo[22.2.1.14,7.117,20.06,11]nonacosa-6,8,10,12,17,20(28)-hexaene-25-carboxylic acid?
(1R,12E,22S,25S)-3,23-dioxo-22-propan-2-yl-2-oxa-19-thia-4,21,24,28-tetrazapentacyclo[22.2.1.14,7.117,20.06,11]nonacosa-6,8,10,12,17,20(28)-hexaene-25-carboxylic acid has a molecular weight of 524.64 g/mol, XLogP of 4.14, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12E,22S,25S)-3,23-dioxo-22-propan-2-yl-2-oxa-19-thia-4,21,24,28-tetrazapentacyclo[22.2.1.14,7.117,20.06,11]nonacosa-6,8,10,12,17,20(28)-hexaene-25-carboxylic acid is sourced from PubChem (CID 135926405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).