(2R)-4-[(3R)-7-chloro-3-cyclohexyl-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-methylbutanoic acid

C27H37ClN2O4S — CID 177325074

IUPAC(2R)-4-[(3R)-7-chloro-3-cyclohexyl-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-methylbutanoic acid
SMILESC=C/C=C(\C=C/C)N1C[C@@H](C2CCCCC2)N(C)S(=O)(=O)c2cc(CC[C@@H](C)C(=O)O)c(Cl)cc21
InChIInChI=1S/C27H37ClN2O4S/c1-5-10-22(11-6-2)30-18-25(20-12-8-7-9-13-20)29(4)35(33,34)26-16-21(23(28)17-24(26)30)15-14-19(3)27(31)32/h5-6,10-11,16-17,19-20,25H,1,7-9,12-15,18H2,2-4H3,(H,31,32)/b11-6-,22-10+/t19-,25+/m1/s1
InChIKeyNNRORKKEMCOSIO-MUTSZANZSA-N
MW521.12 g/mol
LogP6.03
Rot. Bonds8

About (2R)-4-[(3R)-7-chloro-3-cyclohexyl-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-methylbutanoic acid

(2R)-4-[(3R)-7-chloro-3-cyclohexyl-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-methylbutanoic acid (PubChem CID 177325074) has the molecular formula C27H37ClN2O4S and a molecular weight of 521.12 g/mol. Its IUPAC name is (2R)-4-[(3R)-7-chloro-3-cyclohexyl-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-4-[(3R)-7-chloro-3-cyclohexyl-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-methylbutanoic acid
PubChem CID177325074
Molecular FormulaC27H37ClN2O4S
Molecular Weight521.12 g/mol
Exact Mass520.22
IUPAC Name(2R)-4-[(3R)-7-chloro-3-cyclohexyl-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-methylbutanoic acid
SMILESC=C/C=C(\C=C/C)N1C[C@@H](C2CCCCC2)N(C)S(=O)(=O)c2cc(CC[C@@H](C)C(=O)O)c(Cl)cc21
InChIInChI=1S/C27H37ClN2O4S/c1-5-10-22(11-6-2)30-18-25(20-12-8-7-9-13-20)29(4)35(33,34)26-16-21(23(28)17-24(26)30)15-14-19(3)27(31)32/h5-6,10-11,16-17,19-20,25H,1,7-9,12-15,18H2,2-4H3,(H,31,32)/b11-6-,22-10+/t19-,25+/m1/s1
InChIKeyNNRORKKEMCOSIO-MUTSZANZSA-N
XLogP6.03
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.12
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2R)-4-[(3R)-7-chloro-3-cyclohexyl-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-methylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(3R)-7-chloro-3-cyclohexyl-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-methylbutanoic acid?
The IUPAC name of (2R)-4-[(3R)-7-chloro-3-cyclohexyl-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-methylbutanoic acid (CID 177325074) is (2R)-4-[(3R)-7-chloro-3-cyclohexyl-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-methylbutanoic acid.
What is the SMILES notation for (2R)-4-[(3R)-7-chloro-3-cyclohexyl-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-methylbutanoic acid?
The canonical SMILES for (2R)-4-[(3R)-7-chloro-3-cyclohexyl-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-methylbutanoic acid is C=C/C=C(\C=C/C)N1C[C@@H](C2CCCCC2)N(C)S(=O)(=O)c2cc(CC[C@@H](C)C(=O)O)c(Cl)cc21.
What is the InChIKey of (2R)-4-[(3R)-7-chloro-3-cyclohexyl-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-methylbutanoic acid?
The InChIKey is NNRORKKEMCOSIO-MUTSZANZSA-N. The full InChI is InChI=1S/C27H37ClN2O4S/c1-5-10-22(11-6-2)30-18-25(20-12-8-7-9-13-20)29(4)35(33,34)26-16-21(23(28)17-24(26)30)15-14-19(3)27(31)32/h5-6,10-11,16-17,19-20,25H,1,7-9,12-15,18H2,2-4H3,(H,31,32)/b11-6-,22-10+/t19-,25+/m1/s1.
What are the key properties of (2R)-4-[(3R)-7-chloro-3-cyclohexyl-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-methylbutanoic acid?
(2R)-4-[(3R)-7-chloro-3-cyclohexyl-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-methylbutanoic acid has a molecular weight of 521.12 g/mol, XLogP of 6.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[(3R)-7-chloro-3-cyclohexyl-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-methylbutanoic acid is sourced from PubChem (CID 177325074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).