3-[2-[2-[bis[2-[(3-carboxy-2-methoxybenzoyl)amino]ethyl]amino]ethyl-[2-[(3-carboxy-2-methoxybenzoyl)amino]ethyl]amino]ethylcarbamoyl]-2-methoxybenzoic acid

C46H52N6O16 — CID 149412355

IUPAC3-[2-[2-[bis[2-[(3-carboxy-2-methoxybenzoyl)amino]ethyl]amino]ethyl-[2-[(3-carboxy-2-methoxybenzoyl)amino]ethyl]amino]ethylcarbamoyl]-2-methoxybenzoic acid
SMILESCOc1c(C(=O)O)cccc1C(=O)NCCN(CCNC(=O)c1cccc(C(=O)O)c1OC)CCN(CCNC(=O)c1cccc(C(=O)O)c1OC)CCNC(=O)c1cccc(C(=O)O)c1OC
InChIInChI=1S/C46H52N6O16/c1-65-35-27(9-5-13-31(35)43(57)58)39(53)47-17-21-51(22-18-48-40(54)28-10-6-14-32(44(59)60)36(28)66-2)25-26-52(23-19-49-41(55)29-11-7-15-33(45(61)62)37(29)67-3)24-20-50-42(56)30-12-8-16-34(46(63)64)38(30)68-4/h5-16H,17-26H2,1-4H3,(H,47,53)(H,48,54)(H,49,55)(H,50,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)
InChIKeyYRMSYVFOPZZAAQ-UHFFFAOYSA-N
MW944.95 g/mol
LogP2.14
Rot. Bonds27

About 3-[2-[2-[bis[2-[(3-carboxy-2-methoxybenzoyl)amino]ethyl]amino]ethyl-[2-[(3-carboxy-2-methoxybenzoyl)amino]ethyl]amino]ethylcarbamoyl]-2-methoxybenzoic acid

3-[2-[2-[bis[2-[(3-carboxy-2-methoxybenzoyl)amino]ethyl]amino]ethyl-[2-[(3-carboxy-2-methoxybenzoyl)amino]ethyl]amino]ethylcarbamoyl]-2-methoxybenzoic acid (PubChem CID 149412355) has the molecular formula C46H52N6O16 and a molecular weight of 944.95 g/mol. Its IUPAC name is 3-[2-[2-[bis[2-[(3-carboxy-2-methoxybenzoyl)amino]ethyl]amino]ethyl-[2-[(3-carboxy-2-methoxybenzoyl)amino]ethyl]amino]ethylcarbamoyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name3-[2-[2-[bis[2-[(3-carboxy-2-methoxybenzoyl)amino]ethyl]amino]ethyl-[2-[(3-carboxy-2-methoxybenzoyl)amino]ethyl]amino]ethylcarbamoyl]-2-methoxybenzoic acid
PubChem CID149412355
Molecular FormulaC46H52N6O16
Molecular Weight944.95 g/mol
Exact Mass944.34
IUPAC Name3-[2-[2-[bis[2-[(3-carboxy-2-methoxybenzoyl)amino]ethyl]amino]ethyl-[2-[(3-carboxy-2-methoxybenzoyl)amino]ethyl]amino]ethylcarbamoyl]-2-methoxybenzoic acid
SMILESCOc1c(C(=O)O)cccc1C(=O)NCCN(CCNC(=O)c1cccc(C(=O)O)c1OC)CCN(CCNC(=O)c1cccc(C(=O)O)c1OC)CCNC(=O)c1cccc(C(=O)O)c1OC
InChIInChI=1S/C46H52N6O16/c1-65-35-27(9-5-13-31(35)43(57)58)39(53)47-17-21-51(22-18-48-40(54)28-10-6-14-32(44(59)60)36(28)66-2)25-26-52(23-19-49-41(55)29-11-7-15-33(45(61)62)37(29)67-3)24-20-50-42(56)30-12-8-16-34(46(63)64)38(30)68-4/h5-16H,17-26H2,1-4H3,(H,47,53)(H,48,54)(H,49,55)(H,50,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)
InChIKeyYRMSYVFOPZZAAQ-UHFFFAOYSA-N
XLogP2.14
TPSA309.00 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds27
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500944.95
LogP ≤ 52.14
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Analyze 3-[2-[2-[bis[2-[(3-carboxy-2-methoxybenzoyl)amino]ethyl]amino]ethyl-[2-[(3-carboxy-2-methoxybenzoyl)amino]ethyl]amino]ethylcarbamoyl]-2-methoxybenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[bis[2-[(3-carboxy-2-methoxybenzoyl)amino]ethyl]amino]ethyl-[2-[(3-carboxy-2-methoxybenzoyl)amino]ethyl]amino]ethylcarbamoyl]-2-methoxybenzoic acid?
The IUPAC name of 3-[2-[2-[bis[2-[(3-carboxy-2-methoxybenzoyl)amino]ethyl]amino]ethyl-[2-[(3-carboxy-2-methoxybenzoyl)amino]ethyl]amino]ethylcarbamoyl]-2-methoxybenzoic acid (CID 149412355) is 3-[2-[2-[bis[2-[(3-carboxy-2-methoxybenzoyl)amino]ethyl]amino]ethyl-[2-[(3-carboxy-2-methoxybenzoyl)amino]ethyl]amino]ethylcarbamoyl]-2-methoxybenzoic acid.
What is the SMILES notation for 3-[2-[2-[bis[2-[(3-carboxy-2-methoxybenzoyl)amino]ethyl]amino]ethyl-[2-[(3-carboxy-2-methoxybenzoyl)amino]ethyl]amino]ethylcarbamoyl]-2-methoxybenzoic acid?
The canonical SMILES for 3-[2-[2-[bis[2-[(3-carboxy-2-methoxybenzoyl)amino]ethyl]amino]ethyl-[2-[(3-carboxy-2-methoxybenzoyl)amino]ethyl]amino]ethylcarbamoyl]-2-methoxybenzoic acid is COc1c(C(=O)O)cccc1C(=O)NCCN(CCNC(=O)c1cccc(C(=O)O)c1OC)CCN(CCNC(=O)c1cccc(C(=O)O)c1OC)CCNC(=O)c1cccc(C(=O)O)c1OC.
What is the InChIKey of 3-[2-[2-[bis[2-[(3-carboxy-2-methoxybenzoyl)amino]ethyl]amino]ethyl-[2-[(3-carboxy-2-methoxybenzoyl)amino]ethyl]amino]ethylcarbamoyl]-2-methoxybenzoic acid?
The InChIKey is YRMSYVFOPZZAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52N6O16/c1-65-35-27(9-5-13-31(35)43(57)58)39(53)47-17-21-51(22-18-48-40(54)28-10-6-14-32(44(59)60)36(28)66-2)25-26-52(23-19-49-41(55)29-11-7-15-33(45(61)62)37(29)67-3)24-20-50-42(56)30-12-8-16-34(46(63)64)38(30)68-4/h5-16H,17-26H2,1-4H3,(H,47,53)(H,48,54)(H,49,55)(H,50,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64).
What are the key properties of 3-[2-[2-[bis[2-[(3-carboxy-2-methoxybenzoyl)amino]ethyl]amino]ethyl-[2-[(3-carboxy-2-methoxybenzoyl)amino]ethyl]amino]ethylcarbamoyl]-2-methoxybenzoic acid?
3-[2-[2-[bis[2-[(3-carboxy-2-methoxybenzoyl)amino]ethyl]amino]ethyl-[2-[(3-carboxy-2-methoxybenzoyl)amino]ethyl]amino]ethylcarbamoyl]-2-methoxybenzoic acid has a molecular weight of 944.95 g/mol, XLogP of 2.14, 27 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[bis[2-[(3-carboxy-2-methoxybenzoyl)amino]ethyl]amino]ethyl-[2-[(3-carboxy-2-methoxybenzoyl)amino]ethyl]amino]ethylcarbamoyl]-2-methoxybenzoic acid is sourced from PubChem (CID 149412355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).