(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

C28H34N4O5S — CID 135926420

IUPAC(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
SMILESCC[C@H](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/C28H34N4O5S/c1-3-17(2)24-25(33)32-14-21(12-23(32)26(34)35)37-28(36)31-13-19-10-7-9-18(22(19)15-31)8-5-4-6-11-20-16-38-27(29-20)30-24/h5,7-10,16-17,21,23-24H,3-4,6,11-15H2,1-2H3,(H,29,30)(H,34,35)/b8-5+/t17-,21+,23-,24-/m0/s1
InChIKeyFSWSZPJONUJZSF-QDGNXYJNSA-N
MW538.67 g/mol
LogP4.53
Rot. Bonds3

About (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

(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 (PubChem CID 135926420) has the molecular formula C28H34N4O5S and a molecular weight of 538.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135926420
Molecular FormulaC28H34N4O5S
Molecular Weight538.67 g/mol
Exact Mass538.22
IUPAC Name(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
SMILESCC[C@H](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/C28H34N4O5S/c1-3-17(2)24-25(33)32-14-21(12-23(32)26(34)35)37-28(36)31-13-19-10-7-9-18(22(19)15-31)8-5-4-6-11-20-16-38-27(29-20)30-24/h5,7-10,16-17,21,23-24H,3-4,6,11-15H2,1-2H3,(H,29,30)(H,34,35)/b8-5+/t17-,21+,23-,24-/m0/s1
InChIKeyFSWSZPJONUJZSF-QDGNXYJNSA-N
XLogP4.53
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.67
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H](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)-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?
The InChIKey is FSWSZPJONUJZSF-QDGNXYJNSA-N. The full InChI is InChI=1S/C28H34N4O5S/c1-3-17(2)24-25(33)32-14-21(12-23(32)26(34)35)37-28(36)31-13-19-10-7-9-18(22(19)15-31)8-5-4-6-11-20-16-38-27(29-20)30-24/h5,7-10,16-17,21,23-24H,3-4,6,11-15H2,1-2H3,(H,29,30)(H,34,35)/b8-5+/t17-,21+,23-,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 538.67 g/mol, XLogP of 4.53, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135926420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).