carbon dioxide;7-chloro-N-[[4-[(3,3-dimethylcyclohexyl)sulfanylmethyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;(2R)-2,3-dihydroxypropanoic acid

C30H41ClN2O6S — CID 158504950

IUPACcarbon dioxide;7-chloro-N-[[4-[(3,3-dimethylcyclohexyl)sulfanylmethyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;(2R)-2,3-dihydroxypropanoic acid
SMILESCC1(C)CCCC(SCc2ccc(CNc3c(Cl)ccc4c3CCNCC4)cc2)C1.O=C(O)[C@H](O)CO.O=C=O
InChIInChI=1S/C26H35ClN2S.C3H6O4.CO2/c1-26(2)13-3-4-22(16-26)30-18-20-7-5-19(6-8-20)17-29-25-23-12-15-28-14-11-21(23)9-10-24(25)27;4-1-2(5)3(6)7;2-1-3/h5-10,22,28-29H,3-4,11-18H2,1-2H3;2,4-5H,1H2,(H,6,7);/t;2-;/m.1./s1
InChIKeyHKIWCFLLDJJQSE-VGIMLWFWSA-N
MW593.19 g/mol
LogP4.68
Rot. Bonds8

About carbon dioxide;7-chloro-N-[[4-[(3,3-dimethylcyclohexyl)sulfanylmethyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;(2R)-2,3-dihydroxypropanoic acid

carbon dioxide;7-chloro-N-[[4-[(3,3-dimethylcyclohexyl)sulfanylmethyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;(2R)-2,3-dihydroxypropanoic acid (PubChem CID 158504950) has the molecular formula C30H41ClN2O6S and a molecular weight of 593.19 g/mol. Its IUPAC name is carbon dioxide;7-chloro-N-[[4-[(3,3-dimethylcyclohexyl)sulfanylmethyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;(2R)-2,3-dihydroxypropanoic acid.

Molecular Properties

Compound Namecarbon dioxide;7-chloro-N-[[4-[(3,3-dimethylcyclohexyl)sulfanylmethyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;(2R)-2,3-dihydroxypropanoic acid
PubChem CID158504950
Molecular FormulaC30H41ClN2O6S
Molecular Weight593.19 g/mol
Exact Mass592.24
IUPAC Namecarbon dioxide;7-chloro-N-[[4-[(3,3-dimethylcyclohexyl)sulfanylmethyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;(2R)-2,3-dihydroxypropanoic acid
SMILESCC1(C)CCCC(SCc2ccc(CNc3c(Cl)ccc4c3CCNCC4)cc2)C1.O=C(O)[C@H](O)CO.O=C=O
InChIInChI=1S/C26H35ClN2S.C3H6O4.CO2/c1-26(2)13-3-4-22(16-26)30-18-20-7-5-19(6-8-20)17-29-25-23-12-15-28-14-11-21(23)9-10-24(25)27;4-1-2(5)3(6)7;2-1-3/h5-10,22,28-29H,3-4,11-18H2,1-2H3;2,4-5H,1H2,(H,6,7);/t;2-;/m.1./s1
InChIKeyHKIWCFLLDJJQSE-VGIMLWFWSA-N
XLogP4.68
TPSA135.96 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.19
LogP ≤ 54.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze carbon dioxide;7-chloro-N-[[4-[(3,3-dimethylcyclohexyl)sulfanylmethyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;(2R)-2,3-dihydroxypropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;7-chloro-N-[[4-[(3,3-dimethylcyclohexyl)sulfanylmethyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;(2R)-2,3-dihydroxypropanoic acid?
The IUPAC name of carbon dioxide;7-chloro-N-[[4-[(3,3-dimethylcyclohexyl)sulfanylmethyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;(2R)-2,3-dihydroxypropanoic acid (CID 158504950) is carbon dioxide;7-chloro-N-[[4-[(3,3-dimethylcyclohexyl)sulfanylmethyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;(2R)-2,3-dihydroxypropanoic acid.
What is the SMILES notation for carbon dioxide;7-chloro-N-[[4-[(3,3-dimethylcyclohexyl)sulfanylmethyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;(2R)-2,3-dihydroxypropanoic acid?
The canonical SMILES for carbon dioxide;7-chloro-N-[[4-[(3,3-dimethylcyclohexyl)sulfanylmethyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;(2R)-2,3-dihydroxypropanoic acid is CC1(C)CCCC(SCc2ccc(CNc3c(Cl)ccc4c3CCNCC4)cc2)C1.O=C(O)[C@H](O)CO.O=C=O.
What is the InChIKey of carbon dioxide;7-chloro-N-[[4-[(3,3-dimethylcyclohexyl)sulfanylmethyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;(2R)-2,3-dihydroxypropanoic acid?
The InChIKey is HKIWCFLLDJJQSE-VGIMLWFWSA-N. The full InChI is InChI=1S/C26H35ClN2S.C3H6O4.CO2/c1-26(2)13-3-4-22(16-26)30-18-20-7-5-19(6-8-20)17-29-25-23-12-15-28-14-11-21(23)9-10-24(25)27;4-1-2(5)3(6)7;2-1-3/h5-10,22,28-29H,3-4,11-18H2,1-2H3;2,4-5H,1H2,(H,6,7);/t;2-;/m.1./s1.
What are the key properties of carbon dioxide;7-chloro-N-[[4-[(3,3-dimethylcyclohexyl)sulfanylmethyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;(2R)-2,3-dihydroxypropanoic acid?
carbon dioxide;7-chloro-N-[[4-[(3,3-dimethylcyclohexyl)sulfanylmethyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;(2R)-2,3-dihydroxypropanoic acid has a molecular weight of 593.19 g/mol, XLogP of 4.68, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;7-chloro-N-[[4-[(3,3-dimethylcyclohexyl)sulfanylmethyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;(2R)-2,3-dihydroxypropanoic acid is sourced from PubChem (CID 158504950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).