3-[2-[2-[bis[2-[(5-bromo-3-carboxy-2-methoxybenzoyl)amino]ethyl]amino]ethyl-[2-[(5-bromo-3-carboxy-2-methoxybenzoyl)amino]ethyl]amino]ethylcarbamoyl]-5-bromo-2-methoxybenzoic acid

C46H48Br4N6O16 — CID 147134660

IUPAC3-[2-[2-[bis[2-[(5-bromo-3-carboxy-2-methoxybenzoyl)amino]ethyl]amino]ethyl-[2-[(5-bromo-3-carboxy-2-methoxybenzoyl)amino]ethyl]amino]ethylcarbamoyl]-5-bromo-2-methoxybenzoic acid
SMILESCOc1c(C(=O)O)cc(Br)cc1C(=O)NCCN(CCNC(=O)c1cc(Br)cc(C(=O)O)c1OC)CCN(CCNC(=O)c1cc(Br)cc(C(=O)O)c1OC)CCNC(=O)c1cc(Br)cc(C(=O)O)c1OC
InChIInChI=1S/C46H48Br4N6O16/c1-69-35-27(15-23(47)19-31(35)43(61)62)39(57)51-5-9-55(10-6-52-40(58)28-16-24(48)20-32(44(63)64)36(28)70-2)13-14-56(11-7-53-41(59)29-17-25(49)21-33(45(65)66)37(29)71-3)12-8-54-42(60)30-18-26(50)22-34(46(67)68)38(30)72-4/h15-22H,5-14H2,1-4H3,(H,51,57)(H,52,58)(H,53,59)(H,54,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68)
InChIKeyBQXQBCATCJRJLV-UHFFFAOYSA-N
MW1260.53 g/mol
LogP5.19
Rot. Bonds27

About 3-[2-[2-[bis[2-[(5-bromo-3-carboxy-2-methoxybenzoyl)amino]ethyl]amino]ethyl-[2-[(5-bromo-3-carboxy-2-methoxybenzoyl)amino]ethyl]amino]ethylcarbamoyl]-5-bromo-2-methoxybenzoic acid

3-[2-[2-[bis[2-[(5-bromo-3-carboxy-2-methoxybenzoyl)amino]ethyl]amino]ethyl-[2-[(5-bromo-3-carboxy-2-methoxybenzoyl)amino]ethyl]amino]ethylcarbamoyl]-5-bromo-2-methoxybenzoic acid (PubChem CID 147134660) has the molecular formula C46H48Br4N6O16 and a molecular weight of 1260.53 g/mol. Its IUPAC name is 3-[2-[2-[bis[2-[(5-bromo-3-carboxy-2-methoxybenzoyl)amino]ethyl]amino]ethyl-[2-[(5-bromo-3-carboxy-2-methoxybenzoyl)amino]ethyl]amino]ethylcarbamoyl]-5-bromo-2-methoxybenzoic acid.

Molecular Properties

Compound Name3-[2-[2-[bis[2-[(5-bromo-3-carboxy-2-methoxybenzoyl)amino]ethyl]amino]ethyl-[2-[(5-bromo-3-carboxy-2-methoxybenzoyl)amino]ethyl]amino]ethylcarbamoyl]-5-bromo-2-methoxybenzoic acid
PubChem CID147134660
Molecular FormulaC46H48Br4N6O16
Molecular Weight1260.53 g/mol
Exact Mass1255.99
IUPAC Name3-[2-[2-[bis[2-[(5-bromo-3-carboxy-2-methoxybenzoyl)amino]ethyl]amino]ethyl-[2-[(5-bromo-3-carboxy-2-methoxybenzoyl)amino]ethyl]amino]ethylcarbamoyl]-5-bromo-2-methoxybenzoic acid
SMILESCOc1c(C(=O)O)cc(Br)cc1C(=O)NCCN(CCNC(=O)c1cc(Br)cc(C(=O)O)c1OC)CCN(CCNC(=O)c1cc(Br)cc(C(=O)O)c1OC)CCNC(=O)c1cc(Br)cc(C(=O)O)c1OC
InChIInChI=1S/C46H48Br4N6O16/c1-69-35-27(15-23(47)19-31(35)43(61)62)39(57)51-5-9-55(10-6-52-40(58)28-16-24(48)20-32(44(63)64)36(28)70-2)13-14-56(11-7-53-41(59)29-17-25(49)21-33(45(65)66)37(29)71-3)12-8-54-42(60)30-18-26(50)22-34(46(67)68)38(30)72-4/h15-22H,5-14H2,1-4H3,(H,51,57)(H,52,58)(H,53,59)(H,54,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68)
InChIKeyBQXQBCATCJRJLV-UHFFFAOYSA-N
XLogP5.19
TPSA309.00 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds27
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001260.53
LogP ≤ 55.19
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Analyze 3-[2-[2-[bis[2-[(5-bromo-3-carboxy-2-methoxybenzoyl)amino]ethyl]amino]ethyl-[2-[(5-bromo-3-carboxy-2-methoxybenzoyl)amino]ethyl]amino]ethylcarbamoyl]-5-bromo-2-methoxybenzoic acid with MolForge

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Related Compounds

3,5-dibromo-2-methoxybenzoic acid
CID 643392
3,5-dibromo-N-[2-(diethylamino)ethyl]-2-prop-2-ynoxybenzamide
CID 154093472
5-bromo-N-[2-(diethylamino)ethyl]-2-fluorobenzamide
CID 24691608
2-[2-(diethylamino)ethylcarbamoyl]benzoic acid
CID 17218370
N-[2-(diethylamino)ethyl]-5-(methanesulfonamido)-2-methoxy-3-methylbenzamide
CID 12790647
2-bromo-N-[2-[ethyl(propyl)amino]ethyl]-5-methoxybenzamide
CID 103719286
4-cyano-N-[2-(dibutylamino)ethyl]-1-methoxynaphthalene-2-carboxamide;hydrochloride
CID 67614626
4-bromo-N-[2-(dimethylamino)ethyl]-2-fluorobenzamide;4-bromo-2-fluorobenzoic acid
CID 68845235
2-methoxy-5-methylbenzene-1,3-dicarboxylic acid
CID 59710724
5-bromo-2-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide
CID 65309104
3-[bis(2-methoxyethyl)carbamoyl]-5-chloro-2-methoxybenzoic acid
CID 171074357
5-bromo-N-[2-[2-(diethylamino)ethoxy]ethyl]-2-methoxybenzamide
CID 110612673

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[bis[2-[(5-bromo-3-carboxy-2-methoxybenzoyl)amino]ethyl]amino]ethyl-[2-[(5-bromo-3-carboxy-2-methoxybenzoyl)amino]ethyl]amino]ethylcarbamoyl]-5-bromo-2-methoxybenzoic acid?
The IUPAC name of 3-[2-[2-[bis[2-[(5-bromo-3-carboxy-2-methoxybenzoyl)amino]ethyl]amino]ethyl-[2-[(5-bromo-3-carboxy-2-methoxybenzoyl)amino]ethyl]amino]ethylcarbamoyl]-5-bromo-2-methoxybenzoic acid (CID 147134660) is 3-[2-[2-[bis[2-[(5-bromo-3-carboxy-2-methoxybenzoyl)amino]ethyl]amino]ethyl-[2-[(5-bromo-3-carboxy-2-methoxybenzoyl)amino]ethyl]amino]ethylcarbamoyl]-5-bromo-2-methoxybenzoic acid.
What is the SMILES notation for 3-[2-[2-[bis[2-[(5-bromo-3-carboxy-2-methoxybenzoyl)amino]ethyl]amino]ethyl-[2-[(5-bromo-3-carboxy-2-methoxybenzoyl)amino]ethyl]amino]ethylcarbamoyl]-5-bromo-2-methoxybenzoic acid?
The canonical SMILES for 3-[2-[2-[bis[2-[(5-bromo-3-carboxy-2-methoxybenzoyl)amino]ethyl]amino]ethyl-[2-[(5-bromo-3-carboxy-2-methoxybenzoyl)amino]ethyl]amino]ethylcarbamoyl]-5-bromo-2-methoxybenzoic acid is COc1c(C(=O)O)cc(Br)cc1C(=O)NCCN(CCNC(=O)c1cc(Br)cc(C(=O)O)c1OC)CCN(CCNC(=O)c1cc(Br)cc(C(=O)O)c1OC)CCNC(=O)c1cc(Br)cc(C(=O)O)c1OC.
What is the InChIKey of 3-[2-[2-[bis[2-[(5-bromo-3-carboxy-2-methoxybenzoyl)amino]ethyl]amino]ethyl-[2-[(5-bromo-3-carboxy-2-methoxybenzoyl)amino]ethyl]amino]ethylcarbamoyl]-5-bromo-2-methoxybenzoic acid?
The InChIKey is BQXQBCATCJRJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48Br4N6O16/c1-69-35-27(15-23(47)19-31(35)43(61)62)39(57)51-5-9-55(10-6-52-40(58)28-16-24(48)20-32(44(63)64)36(28)70-2)13-14-56(11-7-53-41(59)29-17-25(49)21-33(45(65)66)37(29)71-3)12-8-54-42(60)30-18-26(50)22-34(46(67)68)38(30)72-4/h15-22H,5-14H2,1-4H3,(H,51,57)(H,52,58)(H,53,59)(H,54,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68).
What are the key properties of 3-[2-[2-[bis[2-[(5-bromo-3-carboxy-2-methoxybenzoyl)amino]ethyl]amino]ethyl-[2-[(5-bromo-3-carboxy-2-methoxybenzoyl)amino]ethyl]amino]ethylcarbamoyl]-5-bromo-2-methoxybenzoic acid?
3-[2-[2-[bis[2-[(5-bromo-3-carboxy-2-methoxybenzoyl)amino]ethyl]amino]ethyl-[2-[(5-bromo-3-carboxy-2-methoxybenzoyl)amino]ethyl]amino]ethylcarbamoyl]-5-bromo-2-methoxybenzoic acid has a molecular weight of 1260.53 g/mol, XLogP of 5.19, 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-[(5-bromo-3-carboxy-2-methoxybenzoyl)amino]ethyl]amino]ethyl-[2-[(5-bromo-3-carboxy-2-methoxybenzoyl)amino]ethyl]amino]ethylcarbamoyl]-5-bromo-2-methoxybenzoic acid is sourced from PubChem (CID 147134660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).