(1S,2S,3S,4S)-3-[(3-carbamoyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

C24H34N2O4S — CID 98286457

IUPAC(1S,2S,3S,4S)-3-[(3-carbamoyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESNC(=O)c1c(NC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)sc2c1CCCCCCCCCC2
InChIInChI=1S/C24H34N2O4S/c25-21(27)20-16-9-7-5-3-1-2-4-6-8-10-17(16)31-23(20)26-22(28)18-14-11-12-15(13-14)19(18)24(29)30/h14-15,18-19H,1-13H2,(H2,25,27)(H,26,28)(H,29,30)/t14-,15-,18-,19-/m0/s1
InChIKeyBVGGTJJWFYUXAB-LNMJFAINSA-N
MW446.61 g/mol
LogP4.75
Rot. Bonds4

About (1S,2S,3S,4S)-3-[(3-carbamoyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2S,3S,4S)-3-[(3-carbamoyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 98286457) has the molecular formula C24H34N2O4S and a molecular weight of 446.61 g/mol. Its IUPAC name is (1S,2S,3S,4S)-3-[(3-carbamoyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3S,4S)-3-[(3-carbamoyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID98286457
Molecular FormulaC24H34N2O4S
Molecular Weight446.61 g/mol
Exact Mass446.22
IUPAC Name(1S,2S,3S,4S)-3-[(3-carbamoyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESNC(=O)c1c(NC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)sc2c1CCCCCCCCCC2
InChIInChI=1S/C24H34N2O4S/c25-21(27)20-16-9-7-5-3-1-2-4-6-8-10-17(16)31-23(20)26-22(28)18-14-11-12-15(13-14)19(18)24(29)30/h14-15,18-19H,1-13H2,(H2,25,27)(H,26,28)(H,29,30)/t14-,15-,18-,19-/m0/s1
InChIKeyBVGGTJJWFYUXAB-LNMJFAINSA-N
XLogP4.75
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.61
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1S,2S,3S,4S)-3-[(3-carbamoyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Related Compounds

3-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 17378780
(1S,2S,3R,4R)-3-[(3-ethoxycarbonyl-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 27527140
(1R,2R,3R,4R)-3-[(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124722217
(1R,2S,3R,4R)-3-[(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124722733
(1S,2S,3S,4S)-3-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98293032
(1R,2R,3R,4S)-3-[(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 27525208
trans-(1R,2R)-2-[(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 40558883
(1R,2S,3R,4S)-3-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 51706241
(1S,2S,3S,4R)-3-[(3-butoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 11906906
(1S,2S,3R,4R)-3-[(3-butoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 11906904
(1R,6R)-6-[(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 27521545
(1S,6R)-6-[(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 27521541

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4S)-3-[(3-carbamoyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2S,3S,4S)-3-[(3-carbamoyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 98286457) is (1S,2S,3S,4S)-3-[(3-carbamoyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2S,3S,4S)-3-[(3-carbamoyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2S,3S,4S)-3-[(3-carbamoyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is NC(=O)c1c(NC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)sc2c1CCCCCCCCCC2.
What is the InChIKey of (1S,2S,3S,4S)-3-[(3-carbamoyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is BVGGTJJWFYUXAB-LNMJFAINSA-N. The full InChI is InChI=1S/C24H34N2O4S/c25-21(27)20-16-9-7-5-3-1-2-4-6-8-10-17(16)31-23(20)26-22(28)18-14-11-12-15(13-14)19(18)24(29)30/h14-15,18-19H,1-13H2,(H2,25,27)(H,26,28)(H,29,30)/t14-,15-,18-,19-/m0/s1.
What are the key properties of (1S,2S,3S,4S)-3-[(3-carbamoyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2S,3S,4S)-3-[(3-carbamoyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 446.61 g/mol, XLogP of 4.75, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4S)-3-[(3-carbamoyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 98286457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).