1-[[3-cyclohexyl-2-methyl-7-(methylamino)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine-8-carbonyl]amino]cyclopropane-1-carboxylic acid

C27H34N4O5S — CID 177325084

IUPAC1-[[3-cyclohexyl-2-methyl-7-(methylamino)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine-8-carbonyl]amino]cyclopropane-1-carboxylic acid
SMILESCNc1cc2c(cc1C(=O)NC1(C(=O)O)CC1)S(=O)(=O)N(C)C(C1CCCCC1)CN2c1ccccc1
InChIInChI=1S/C27H34N4O5S/c1-28-21-16-22-24(15-20(21)25(32)29-27(13-14-27)26(33)34)37(35,36)30(2)23(18-9-5-3-6-10-18)17-31(22)19-11-7-4-8-12-19/h4,7-8,11-12,15-16,18,23,28H,3,5-6,9-10,13-14,17H2,1-2H3,(H,29,32)(H,33,34)
InChIKeySXTMHVWAIKQKQI-UHFFFAOYSA-N
MW526.66 g/mol
LogP3.80
Rot. Bonds6

About 1-[[3-cyclohexyl-2-methyl-7-(methylamino)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine-8-carbonyl]amino]cyclopropane-1-carboxylic acid

1-[[3-cyclohexyl-2-methyl-7-(methylamino)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine-8-carbonyl]amino]cyclopropane-1-carboxylic acid (PubChem CID 177325084) has the molecular formula C27H34N4O5S and a molecular weight of 526.66 g/mol. Its IUPAC name is 1-[[3-cyclohexyl-2-methyl-7-(methylamino)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine-8-carbonyl]amino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[3-cyclohexyl-2-methyl-7-(methylamino)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine-8-carbonyl]amino]cyclopropane-1-carboxylic acid
PubChem CID177325084
Molecular FormulaC27H34N4O5S
Molecular Weight526.66 g/mol
Exact Mass526.22
IUPAC Name1-[[3-cyclohexyl-2-methyl-7-(methylamino)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine-8-carbonyl]amino]cyclopropane-1-carboxylic acid
SMILESCNc1cc2c(cc1C(=O)NC1(C(=O)O)CC1)S(=O)(=O)N(C)C(C1CCCCC1)CN2c1ccccc1
InChIInChI=1S/C27H34N4O5S/c1-28-21-16-22-24(15-20(21)25(32)29-27(13-14-27)26(33)34)37(35,36)30(2)23(18-9-5-3-6-10-18)17-31(22)19-11-7-4-8-12-19/h4,7-8,11-12,15-16,18,23,28H,3,5-6,9-10,13-14,17H2,1-2H3,(H,29,32)(H,33,34)
InChIKeySXTMHVWAIKQKQI-UHFFFAOYSA-N
XLogP3.80
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.66
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[[3-cyclohexyl-2-methyl-7-(methylamino)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine-8-carbonyl]amino]cyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-cyclohexyl-2-methyl-7-(methylamino)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine-8-carbonyl]amino]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[3-cyclohexyl-2-methyl-7-(methylamino)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine-8-carbonyl]amino]cyclopropane-1-carboxylic acid (CID 177325084) is 1-[[3-cyclohexyl-2-methyl-7-(methylamino)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine-8-carbonyl]amino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[3-cyclohexyl-2-methyl-7-(methylamino)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine-8-carbonyl]amino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[3-cyclohexyl-2-methyl-7-(methylamino)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine-8-carbonyl]amino]cyclopropane-1-carboxylic acid is CNc1cc2c(cc1C(=O)NC1(C(=O)O)CC1)S(=O)(=O)N(C)C(C1CCCCC1)CN2c1ccccc1.
What is the InChIKey of 1-[[3-cyclohexyl-2-methyl-7-(methylamino)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine-8-carbonyl]amino]cyclopropane-1-carboxylic acid?
The InChIKey is SXTMHVWAIKQKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O5S/c1-28-21-16-22-24(15-20(21)25(32)29-27(13-14-27)26(33)34)37(35,36)30(2)23(18-9-5-3-6-10-18)17-31(22)19-11-7-4-8-12-19/h4,7-8,11-12,15-16,18,23,28H,3,5-6,9-10,13-14,17H2,1-2H3,(H,29,32)(H,33,34).
What are the key properties of 1-[[3-cyclohexyl-2-methyl-7-(methylamino)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine-8-carbonyl]amino]cyclopropane-1-carboxylic acid?
1-[[3-cyclohexyl-2-methyl-7-(methylamino)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine-8-carbonyl]amino]cyclopropane-1-carboxylic acid has a molecular weight of 526.66 g/mol, XLogP of 3.80, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-cyclohexyl-2-methyl-7-(methylamino)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine-8-carbonyl]amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 177325084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).