4-[2-[4-[[2-[[3-[[[1-(carboxymethyl)piperidin-4-yl]-cyclopropylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid;methane

C43H50N4O6S — CID 158907939

IUPAC4-[2-[4-[[2-[[3-[[[1-(carboxymethyl)piperidin-4-yl]-cyclopropylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid;methane
SMILESC.O=C(O)CN1CCC(N(Cc2cccc(C(=O)Nc3sc4c(c3C(=O)Nc3ccc(CCc5ccc(C(=O)O)cc5)cc3)CCCC4)c2)C2CC2)CC1
InChIInChI=1S/C42H46N4O6S.CH4/c47-37(48)26-45-22-20-34(21-23-45)46(33-18-19-33)25-29-4-3-5-31(24-29)39(49)44-41-38(35-6-1-2-7-36(35)53-41)40(50)43-32-16-12-28(13-17-32)9-8-27-10-14-30(15-11-27)42(51)52;/h3-5,10-17,24,33-34H,1-2,6-9,18-23,25-26H2,(H,43,50)(H,44,49)(H,47,48)(H,51,52);1H4
InChIKeyJGGYRLFJZKWUKC-UHFFFAOYSA-N
MW750.96 g/mol
LogP7.76
Rot. Bonds14

About 4-[2-[4-[[2-[[3-[[[1-(carboxymethyl)piperidin-4-yl]-cyclopropylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid;methane

4-[2-[4-[[2-[[3-[[[1-(carboxymethyl)piperidin-4-yl]-cyclopropylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid;methane (PubChem CID 158907939) has the molecular formula C43H50N4O6S and a molecular weight of 750.96 g/mol. Its IUPAC name is 4-[2-[4-[[2-[[3-[[[1-(carboxymethyl)piperidin-4-yl]-cyclopropylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid;methane.

Molecular Properties

Compound Name4-[2-[4-[[2-[[3-[[[1-(carboxymethyl)piperidin-4-yl]-cyclopropylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid;methane
PubChem CID158907939
Molecular FormulaC43H50N4O6S
Molecular Weight750.96 g/mol
Exact Mass750.35
IUPAC Name4-[2-[4-[[2-[[3-[[[1-(carboxymethyl)piperidin-4-yl]-cyclopropylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid;methane
SMILESC.O=C(O)CN1CCC(N(Cc2cccc(C(=O)Nc3sc4c(c3C(=O)Nc3ccc(CCc5ccc(C(=O)O)cc5)cc3)CCCC4)c2)C2CC2)CC1
InChIInChI=1S/C42H46N4O6S.CH4/c47-37(48)26-45-22-20-34(21-23-45)46(33-18-19-33)25-29-4-3-5-31(24-29)39(49)44-41-38(35-6-1-2-7-36(35)53-41)40(50)43-32-16-12-28(13-17-32)9-8-27-10-14-30(15-11-27)42(51)52;/h3-5,10-17,24,33-34H,1-2,6-9,18-23,25-26H2,(H,43,50)(H,44,49)(H,47,48)(H,51,52);1H4
InChIKeyJGGYRLFJZKWUKC-UHFFFAOYSA-N
XLogP7.76
TPSA139.28 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.96
LogP ≤ 57.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-[2-[4-[[2-[[3-[[[1-(carboxymethyl)piperidin-4-yl]-cyclopropylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[2-[[3-[[[1-(carboxymethyl)piperidin-4-yl]-cyclopropylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid;methane?
The IUPAC name of 4-[2-[4-[[2-[[3-[[[1-(carboxymethyl)piperidin-4-yl]-cyclopropylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid;methane (CID 158907939) is 4-[2-[4-[[2-[[3-[[[1-(carboxymethyl)piperidin-4-yl]-cyclopropylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid;methane.
What is the SMILES notation for 4-[2-[4-[[2-[[3-[[[1-(carboxymethyl)piperidin-4-yl]-cyclopropylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid;methane?
The canonical SMILES for 4-[2-[4-[[2-[[3-[[[1-(carboxymethyl)piperidin-4-yl]-cyclopropylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid;methane is C.O=C(O)CN1CCC(N(Cc2cccc(C(=O)Nc3sc4c(c3C(=O)Nc3ccc(CCc5ccc(C(=O)O)cc5)cc3)CCCC4)c2)C2CC2)CC1.
What is the InChIKey of 4-[2-[4-[[2-[[3-[[[1-(carboxymethyl)piperidin-4-yl]-cyclopropylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid;methane?
The InChIKey is JGGYRLFJZKWUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46N4O6S.CH4/c47-37(48)26-45-22-20-34(21-23-45)46(33-18-19-33)25-29-4-3-5-31(24-29)39(49)44-41-38(35-6-1-2-7-36(35)53-41)40(50)43-32-16-12-28(13-17-32)9-8-27-10-14-30(15-11-27)42(51)52;/h3-5,10-17,24,33-34H,1-2,6-9,18-23,25-26H2,(H,43,50)(H,44,49)(H,47,48)(H,51,52);1H4.
What are the key properties of 4-[2-[4-[[2-[[3-[[[1-(carboxymethyl)piperidin-4-yl]-cyclopropylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid;methane?
4-[2-[4-[[2-[[3-[[[1-(carboxymethyl)piperidin-4-yl]-cyclopropylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid;methane has a molecular weight of 750.96 g/mol, XLogP of 7.76, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[[2-[[3-[[[1-(carboxymethyl)piperidin-4-yl]-cyclopropylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid;methane is sourced from PubChem (CID 158907939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).