2-[[3-[4-[3-[[(4-azidobenzoyl)amino]methoxy]propylcarbamothioylamino]phenyl]-2-[bis(carboxymethyl)amino]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid

C33H43N9O12S — CID 166950860

IUPAC2-[[3-[4-[3-[[(4-azidobenzoyl)amino]methoxy]propylcarbamothioylamino]phenyl]-2-[bis(carboxymethyl)amino]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
SMILES[N-]=[N+]=Nc1ccc(C(=O)NCOCCCNC(=S)Nc2ccc(CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc2)cc1
InChIInChI=1S/C33H43N9O12S/c34-39-38-25-8-4-23(5-9-25)32(53)36-21-54-13-1-10-35-33(55)37-24-6-2-22(3-7-24)14-26(42(19-30(49)50)20-31(51)52)15-40(16-27(43)44)11-12-41(17-28(45)46)18-29(47)48/h2-9,26H,1,10-21H2,(H,36,53)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H2,35,37,55)
InChIKeySNBWRMUEQXDPLP-UHFFFAOYSA-N
MW789.82 g/mol
LogP0.95
Rot. Bonds27

About 2-[[3-[4-[3-[[(4-azidobenzoyl)amino]methoxy]propylcarbamothioylamino]phenyl]-2-[bis(carboxymethyl)amino]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid

2-[[3-[4-[3-[[(4-azidobenzoyl)amino]methoxy]propylcarbamothioylamino]phenyl]-2-[bis(carboxymethyl)amino]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid (PubChem CID 166950860) has the molecular formula C33H43N9O12S and a molecular weight of 789.82 g/mol. Its IUPAC name is 2-[[3-[4-[3-[[(4-azidobenzoyl)amino]methoxy]propylcarbamothioylamino]phenyl]-2-[bis(carboxymethyl)amino]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-[4-[3-[[(4-azidobenzoyl)amino]methoxy]propylcarbamothioylamino]phenyl]-2-[bis(carboxymethyl)amino]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
PubChem CID166950860
Molecular FormulaC33H43N9O12S
Molecular Weight789.82 g/mol
Exact Mass789.28
IUPAC Name2-[[3-[4-[3-[[(4-azidobenzoyl)amino]methoxy]propylcarbamothioylamino]phenyl]-2-[bis(carboxymethyl)amino]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
SMILES[N-]=[N+]=Nc1ccc(C(=O)NCOCCCNC(=S)Nc2ccc(CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc2)cc1
InChIInChI=1S/C33H43N9O12S/c34-39-38-25-8-4-23(5-9-25)32(53)36-21-54-13-1-10-35-33(55)37-24-6-2-22(3-7-24)14-26(42(19-30(49)50)20-31(51)52)15-40(16-27(43)44)11-12-41(17-28(45)46)18-29(47)48/h2-9,26H,1,10-21H2,(H,36,53)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H2,35,37,55)
InChIKeySNBWRMUEQXDPLP-UHFFFAOYSA-N
XLogP0.95
TPSA307.37 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500789.82
LogP ≤ 50.95
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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CID 118565569
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CID 163320783
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CID 25000579
2-[[2-[bis(carboxymethyl)amino]-3-[4-[6-[[2-[(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl)oxy]acetyl]amino]hexylcarbamothioylamino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
CID 44624688
2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[(2R)-2-[bis(carboxymethyl)amino]-3-[4-[2-[3-(4-methylphenoxy)-3-oxopropoxy]ethylcarbamothioylamino]phenyl]propyl]amino]acetic acid
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2-[[3-[4-[[5-[[(2S)-2,6-bis[[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]hexanoyl]amino]-6-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamothioylamino]phenyl]-2-[bis(carboxymethyl)amino]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
CID 59029644
2-[[(2S)-2-[bis(carboxymethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetic acid
CID 146536191

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-[3-[[(4-azidobenzoyl)amino]methoxy]propylcarbamothioylamino]phenyl]-2-[bis(carboxymethyl)amino]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?
The IUPAC name of 2-[[3-[4-[3-[[(4-azidobenzoyl)amino]methoxy]propylcarbamothioylamino]phenyl]-2-[bis(carboxymethyl)amino]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid (CID 166950860) is 2-[[3-[4-[3-[[(4-azidobenzoyl)amino]methoxy]propylcarbamothioylamino]phenyl]-2-[bis(carboxymethyl)amino]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-[4-[3-[[(4-azidobenzoyl)amino]methoxy]propylcarbamothioylamino]phenyl]-2-[bis(carboxymethyl)amino]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[[3-[4-[3-[[(4-azidobenzoyl)amino]methoxy]propylcarbamothioylamino]phenyl]-2-[bis(carboxymethyl)amino]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid is [N-]=[N+]=Nc1ccc(C(=O)NCOCCCNC(=S)Nc2ccc(CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc2)cc1.
What is the InChIKey of 2-[[3-[4-[3-[[(4-azidobenzoyl)amino]methoxy]propylcarbamothioylamino]phenyl]-2-[bis(carboxymethyl)amino]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?
The InChIKey is SNBWRMUEQXDPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N9O12S/c34-39-38-25-8-4-23(5-9-25)32(53)36-21-54-13-1-10-35-33(55)37-24-6-2-22(3-7-24)14-26(42(19-30(49)50)20-31(51)52)15-40(16-27(43)44)11-12-41(17-28(45)46)18-29(47)48/h2-9,26H,1,10-21H2,(H,36,53)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H2,35,37,55).
What are the key properties of 2-[[3-[4-[3-[[(4-azidobenzoyl)amino]methoxy]propylcarbamothioylamino]phenyl]-2-[bis(carboxymethyl)amino]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?
2-[[3-[4-[3-[[(4-azidobenzoyl)amino]methoxy]propylcarbamothioylamino]phenyl]-2-[bis(carboxymethyl)amino]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid has a molecular weight of 789.82 g/mol, XLogP of 0.95, 27 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-[3-[[(4-azidobenzoyl)amino]methoxy]propylcarbamothioylamino]phenyl]-2-[bis(carboxymethyl)amino]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid is sourced from PubChem (CID 166950860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).