N-[2-[2-[(3,4-dihydroxybenzoyl)amino]ethyl-[2-[(2-methyl-1-benzothiophen-5-yl)amino]-2-oxoethyl]amino]ethyl]-3,4-dihydroxybenzamide

C29H30N4O7S — CID 118049487

IUPACN-[2-[2-[(3,4-dihydroxybenzoyl)amino]ethyl-[2-[(2-methyl-1-benzothiophen-5-yl)amino]-2-oxoethyl]amino]ethyl]-3,4-dihydroxybenzamide
SMILESCc1cc2cc(NC(=O)CN(CCNC(=O)c3ccc(O)c(O)c3)CCNC(=O)c3ccc(O)c(O)c3)ccc2s1
InChIInChI=1S/C29H30N4O7S/c1-17-12-20-13-21(4-7-26(20)41-17)32-27(38)16-33(10-8-30-28(39)18-2-5-22(34)24(36)14-18)11-9-31-29(40)19-3-6-23(35)25(37)15-19/h2-7,12-15,34-37H,8-11,16H2,1H3,(H,30,39)(H,31,40)(H,32,38)
InChIKeyRKKKJYICFZUYJW-UHFFFAOYSA-N
MW578.65 g/mol
LogP3.13
Rot. Bonds11

About N-[2-[2-[(3,4-dihydroxybenzoyl)amino]ethyl-[2-[(2-methyl-1-benzothiophen-5-yl)amino]-2-oxoethyl]amino]ethyl]-3,4-dihydroxybenzamide

N-[2-[2-[(3,4-dihydroxybenzoyl)amino]ethyl-[2-[(2-methyl-1-benzothiophen-5-yl)amino]-2-oxoethyl]amino]ethyl]-3,4-dihydroxybenzamide (PubChem CID 118049487) has the molecular formula C29H30N4O7S and a molecular weight of 578.65 g/mol. Its IUPAC name is N-[2-[2-[(3,4-dihydroxybenzoyl)amino]ethyl-[2-[(2-methyl-1-benzothiophen-5-yl)amino]-2-oxoethyl]amino]ethyl]-3,4-dihydroxybenzamide.

Molecular Properties

Compound NameN-[2-[2-[(3,4-dihydroxybenzoyl)amino]ethyl-[2-[(2-methyl-1-benzothiophen-5-yl)amino]-2-oxoethyl]amino]ethyl]-3,4-dihydroxybenzamide
PubChem CID118049487
Molecular FormulaC29H30N4O7S
Molecular Weight578.65 g/mol
Exact Mass578.18
IUPAC NameN-[2-[2-[(3,4-dihydroxybenzoyl)amino]ethyl-[2-[(2-methyl-1-benzothiophen-5-yl)amino]-2-oxoethyl]amino]ethyl]-3,4-dihydroxybenzamide
SMILESCc1cc2cc(NC(=O)CN(CCNC(=O)c3ccc(O)c(O)c3)CCNC(=O)c3ccc(O)c(O)c3)ccc2s1
InChIInChI=1S/C29H30N4O7S/c1-17-12-20-13-21(4-7-26(20)41-17)32-27(38)16-33(10-8-30-28(39)18-2-5-22(34)24(36)14-18)11-9-31-29(40)19-3-6-23(35)25(37)15-19/h2-7,12-15,34-37H,8-11,16H2,1H3,(H,30,39)(H,31,40)(H,32,38)
InChIKeyRKKKJYICFZUYJW-UHFFFAOYSA-N
XLogP3.13
TPSA171.46 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.65
LogP ≤ 53.13
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(3,4-dihydroxybenzoyl)amino]ethyl-[2-[(2-methyl-1-benzothiophen-5-yl)amino]-2-oxoethyl]amino]ethyl]-3,4-dihydroxybenzamide?
The IUPAC name of N-[2-[2-[(3,4-dihydroxybenzoyl)amino]ethyl-[2-[(2-methyl-1-benzothiophen-5-yl)amino]-2-oxoethyl]amino]ethyl]-3,4-dihydroxybenzamide (CID 118049487) is N-[2-[2-[(3,4-dihydroxybenzoyl)amino]ethyl-[2-[(2-methyl-1-benzothiophen-5-yl)amino]-2-oxoethyl]amino]ethyl]-3,4-dihydroxybenzamide.
What is the SMILES notation for N-[2-[2-[(3,4-dihydroxybenzoyl)amino]ethyl-[2-[(2-methyl-1-benzothiophen-5-yl)amino]-2-oxoethyl]amino]ethyl]-3,4-dihydroxybenzamide?
The canonical SMILES for N-[2-[2-[(3,4-dihydroxybenzoyl)amino]ethyl-[2-[(2-methyl-1-benzothiophen-5-yl)amino]-2-oxoethyl]amino]ethyl]-3,4-dihydroxybenzamide is Cc1cc2cc(NC(=O)CN(CCNC(=O)c3ccc(O)c(O)c3)CCNC(=O)c3ccc(O)c(O)c3)ccc2s1.
What is the InChIKey of N-[2-[2-[(3,4-dihydroxybenzoyl)amino]ethyl-[2-[(2-methyl-1-benzothiophen-5-yl)amino]-2-oxoethyl]amino]ethyl]-3,4-dihydroxybenzamide?
The InChIKey is RKKKJYICFZUYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O7S/c1-17-12-20-13-21(4-7-26(20)41-17)32-27(38)16-33(10-8-30-28(39)18-2-5-22(34)24(36)14-18)11-9-31-29(40)19-3-6-23(35)25(37)15-19/h2-7,12-15,34-37H,8-11,16H2,1H3,(H,30,39)(H,31,40)(H,32,38).
What are the key properties of N-[2-[2-[(3,4-dihydroxybenzoyl)amino]ethyl-[2-[(2-methyl-1-benzothiophen-5-yl)amino]-2-oxoethyl]amino]ethyl]-3,4-dihydroxybenzamide?
N-[2-[2-[(3,4-dihydroxybenzoyl)amino]ethyl-[2-[(2-methyl-1-benzothiophen-5-yl)amino]-2-oxoethyl]amino]ethyl]-3,4-dihydroxybenzamide has a molecular weight of 578.65 g/mol, XLogP of 3.13, 11 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(3,4-dihydroxybenzoyl)amino]ethyl-[2-[(2-methyl-1-benzothiophen-5-yl)amino]-2-oxoethyl]amino]ethyl]-3,4-dihydroxybenzamide is sourced from PubChem (CID 118049487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).