5-[3-[[(Z)-3-[N-amino-4-(ethylcarbamoyl)anilino]-2-(methylamino)prop-2-enyl]-[[1-(phenylcarbamoyl)piperidin-4-yl]methyl]amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid

C39H44BrN7O7S — CID 135191840

IUPAC5-[3-[[(Z)-3-[N-amino-4-(ethylcarbamoyl)anilino]-2-(methylamino)prop-2-enyl]-[[1-(phenylcarbamoyl)piperidin-4-yl]methyl]amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid
SMILESCCNC(=O)c1ccc(N(N)/C=C(/CN(CC2CCN(C(=O)Nc3ccccc3)CC2)c2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3Br)c2)NC)cc1
InChIInChI=1S/C39H44BrN7O7S/c1-3-43-37(50)26-12-14-30(15-13-26)47(41)23-29(42-2)22-46(21-25-16-18-45(19-17-25)39(53)44-28-9-5-4-6-10-28)31-11-7-8-27(20-31)35-33(40)34(54-24-32(48)49)36(55-35)38(51)52/h4-15,20,23,25,42H,3,16-19,21-22,24,41H2,1-2H3,(H,43,50)(H,44,53)(H,48,49)(H,51,52)/b29-23-
InChIKeyRFHLBCIYODYIFK-FAJYDZGRSA-N
MW834.79 g/mol
LogP6.28
Rot. Bonds16

About 5-[3-[[(Z)-3-[N-amino-4-(ethylcarbamoyl)anilino]-2-(methylamino)prop-2-enyl]-[[1-(phenylcarbamoyl)piperidin-4-yl]methyl]amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid

5-[3-[[(Z)-3-[N-amino-4-(ethylcarbamoyl)anilino]-2-(methylamino)prop-2-enyl]-[[1-(phenylcarbamoyl)piperidin-4-yl]methyl]amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid (PubChem CID 135191840) has the molecular formula C39H44BrN7O7S and a molecular weight of 834.79 g/mol. Its IUPAC name is 5-[3-[[(Z)-3-[N-amino-4-(ethylcarbamoyl)anilino]-2-(methylamino)prop-2-enyl]-[[1-(phenylcarbamoyl)piperidin-4-yl]methyl]amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[[(Z)-3-[N-amino-4-(ethylcarbamoyl)anilino]-2-(methylamino)prop-2-enyl]-[[1-(phenylcarbamoyl)piperidin-4-yl]methyl]amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid
PubChem CID135191840
Molecular FormulaC39H44BrN7O7S
Molecular Weight834.79 g/mol
Exact Mass833.22
IUPAC Name5-[3-[[(Z)-3-[N-amino-4-(ethylcarbamoyl)anilino]-2-(methylamino)prop-2-enyl]-[[1-(phenylcarbamoyl)piperidin-4-yl]methyl]amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid
SMILESCCNC(=O)c1ccc(N(N)/C=C(/CN(CC2CCN(C(=O)Nc3ccccc3)CC2)c2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3Br)c2)NC)cc1
InChIInChI=1S/C39H44BrN7O7S/c1-3-43-37(50)26-12-14-30(15-13-26)47(41)23-29(42-2)22-46(21-25-16-18-45(19-17-25)39(53)44-28-9-5-4-6-10-28)31-11-7-8-27(20-31)35-33(40)34(54-24-32(48)49)36(55-35)38(51)52/h4-15,20,23,25,42H,3,16-19,21-22,24,41H2,1-2H3,(H,43,50)(H,44,53)(H,48,49)(H,51,52)/b29-23-
InChIKeyRFHLBCIYODYIFK-FAJYDZGRSA-N
XLogP6.28
TPSA189.80 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500834.79
LogP ≤ 56.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[(Z)-3-[N-amino-4-(ethylcarbamoyl)anilino]-2-(methylamino)prop-2-enyl]-[[1-(phenylcarbamoyl)piperidin-4-yl]methyl]amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[[(Z)-3-[N-amino-4-(ethylcarbamoyl)anilino]-2-(methylamino)prop-2-enyl]-[[1-(phenylcarbamoyl)piperidin-4-yl]methyl]amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid (CID 135191840) is 5-[3-[[(Z)-3-[N-amino-4-(ethylcarbamoyl)anilino]-2-(methylamino)prop-2-enyl]-[[1-(phenylcarbamoyl)piperidin-4-yl]methyl]amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[[(Z)-3-[N-amino-4-(ethylcarbamoyl)anilino]-2-(methylamino)prop-2-enyl]-[[1-(phenylcarbamoyl)piperidin-4-yl]methyl]amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[[(Z)-3-[N-amino-4-(ethylcarbamoyl)anilino]-2-(methylamino)prop-2-enyl]-[[1-(phenylcarbamoyl)piperidin-4-yl]methyl]amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid is CCNC(=O)c1ccc(N(N)/C=C(/CN(CC2CCN(C(=O)Nc3ccccc3)CC2)c2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3Br)c2)NC)cc1.
What is the InChIKey of 5-[3-[[(Z)-3-[N-amino-4-(ethylcarbamoyl)anilino]-2-(methylamino)prop-2-enyl]-[[1-(phenylcarbamoyl)piperidin-4-yl]methyl]amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid?
The InChIKey is RFHLBCIYODYIFK-FAJYDZGRSA-N. The full InChI is InChI=1S/C39H44BrN7O7S/c1-3-43-37(50)26-12-14-30(15-13-26)47(41)23-29(42-2)22-46(21-25-16-18-45(19-17-25)39(53)44-28-9-5-4-6-10-28)31-11-7-8-27(20-31)35-33(40)34(54-24-32(48)49)36(55-35)38(51)52/h4-15,20,23,25,42H,3,16-19,21-22,24,41H2,1-2H3,(H,43,50)(H,44,53)(H,48,49)(H,51,52)/b29-23-.
What are the key properties of 5-[3-[[(Z)-3-[N-amino-4-(ethylcarbamoyl)anilino]-2-(methylamino)prop-2-enyl]-[[1-(phenylcarbamoyl)piperidin-4-yl]methyl]amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid?
5-[3-[[(Z)-3-[N-amino-4-(ethylcarbamoyl)anilino]-2-(methylamino)prop-2-enyl]-[[1-(phenylcarbamoyl)piperidin-4-yl]methyl]amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid has a molecular weight of 834.79 g/mol, XLogP of 6.28, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[(Z)-3-[N-amino-4-(ethylcarbamoyl)anilino]-2-(methylamino)prop-2-enyl]-[[1-(phenylcarbamoyl)piperidin-4-yl]methyl]amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid is sourced from PubChem (CID 135191840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).