cis-(1S,2R)-2-[(1S)-5-bromo-8-[(3S)-1-(2-methyl-2,5-dihydro-1,3-thiazol-5-yl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid

C34H39BrN4O5S — CID 170173607

IUPACcis-(1S,2R)-2-[(1S)-5-bromo-8-[(3S)-1-(2-methyl-2,5-dihydro-1,3-thiazol-5-yl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
SMILESCC1N=CC(N2CC[C@H](Oc3ccc(Br)c4c3[C@@H](CN3Cc5ccccc5C3=O)N(C(=O)[C@@H]3CCCC[C@@H]3C(=O)O)CC4)C2)S1
InChIInChI=1S/C34H39BrN4O5S/c1-20-36-16-30(45-20)37-14-12-22(18-37)44-29-11-10-27(35)26-13-15-39(33(41)24-8-4-5-9-25(24)34(42)43)28(31(26)29)19-38-17-21-6-2-3-7-23(21)32(38)40/h2-3,6-7,10-11,16,20,22,24-25,28,30H,4-5,8-9,12-15,17-19H2,1H3,(H,42,43)/t20?,22-,24+,25-,28+,30?/m0/s1
InChIKeyCSFNHTPBNMCEND-BHTSMHFKSA-N
MW695.68 g/mol
LogP5.36
Rot. Bonds7

About cis-(1S,2R)-2-[(1S)-5-bromo-8-[(3S)-1-(2-methyl-2,5-dihydro-1,3-thiazol-5-yl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-[(1S)-5-bromo-8-[(3S)-1-(2-methyl-2,5-dihydro-1,3-thiazol-5-yl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 170173607) has the molecular formula C34H39BrN4O5S and a molecular weight of 695.68 g/mol. Its IUPAC name is cis-(1S,2R)-2-[(1S)-5-bromo-8-[(3S)-1-(2-methyl-2,5-dihydro-1,3-thiazol-5-yl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[(1S)-5-bromo-8-[(3S)-1-(2-methyl-2,5-dihydro-1,3-thiazol-5-yl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
PubChem CID170173607
Molecular FormulaC34H39BrN4O5S
Molecular Weight695.68 g/mol
Exact Mass694.18
IUPAC Namecis-(1S,2R)-2-[(1S)-5-bromo-8-[(3S)-1-(2-methyl-2,5-dihydro-1,3-thiazol-5-yl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
SMILESCC1N=CC(N2CC[C@H](Oc3ccc(Br)c4c3[C@@H](CN3Cc5ccccc5C3=O)N(C(=O)[C@@H]3CCCC[C@@H]3C(=O)O)CC4)C2)S1
InChIInChI=1S/C34H39BrN4O5S/c1-20-36-16-30(45-20)37-14-12-22(18-37)44-29-11-10-27(35)26-13-15-39(33(41)24-8-4-5-9-25(24)34(42)43)28(31(26)29)19-38-17-21-6-2-3-7-23(21)32(38)40/h2-3,6-7,10-11,16,20,22,24-25,28,30H,4-5,8-9,12-15,17-19H2,1H3,(H,42,43)/t20?,22-,24+,25-,28+,30?/m0/s1
InChIKeyCSFNHTPBNMCEND-BHTSMHFKSA-N
XLogP5.36
TPSA102.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.68
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze cis-(1S,2R)-2-[(1S)-5-bromo-8-[(3S)-1-(2-methyl-2,5-dihydro-1,3-thiazol-5-yl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[(1S)-5-bromo-8-[(3S)-1-(2-methyl-2,5-dihydro-1,3-thiazol-5-yl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[(1S)-5-bromo-8-[(3S)-1-(2-methyl-2,5-dihydro-1,3-thiazol-5-yl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid (CID 170173607) is cis-(1S,2R)-2-[(1S)-5-bromo-8-[(3S)-1-(2-methyl-2,5-dihydro-1,3-thiazol-5-yl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[(1S)-5-bromo-8-[(3S)-1-(2-methyl-2,5-dihydro-1,3-thiazol-5-yl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[(1S)-5-bromo-8-[(3S)-1-(2-methyl-2,5-dihydro-1,3-thiazol-5-yl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid is CC1N=CC(N2CC[C@H](Oc3ccc(Br)c4c3[C@@H](CN3Cc5ccccc5C3=O)N(C(=O)[C@@H]3CCCC[C@@H]3C(=O)O)CC4)C2)S1.
What is the InChIKey of cis-(1S,2R)-2-[(1S)-5-bromo-8-[(3S)-1-(2-methyl-2,5-dihydro-1,3-thiazol-5-yl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is CSFNHTPBNMCEND-BHTSMHFKSA-N. The full InChI is InChI=1S/C34H39BrN4O5S/c1-20-36-16-30(45-20)37-14-12-22(18-37)44-29-11-10-27(35)26-13-15-39(33(41)24-8-4-5-9-25(24)34(42)43)28(31(26)29)19-38-17-21-6-2-3-7-23(21)32(38)40/h2-3,6-7,10-11,16,20,22,24-25,28,30H,4-5,8-9,12-15,17-19H2,1H3,(H,42,43)/t20?,22-,24+,25-,28+,30?/m0/s1.
What are the key properties of cis-(1S,2R)-2-[(1S)-5-bromo-8-[(3S)-1-(2-methyl-2,5-dihydro-1,3-thiazol-5-yl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-[(1S)-5-bromo-8-[(3S)-1-(2-methyl-2,5-dihydro-1,3-thiazol-5-yl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 695.68 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[(1S)-5-bromo-8-[(3S)-1-(2-methyl-2,5-dihydro-1,3-thiazol-5-yl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 170173607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).