2-[[1-[carboxymethyl-[2-[carboxymethyl(3-phenylmethoxypropyl)amino]-3-phenylmethoxypropyl]amino]-3-phenylmethoxypropan-2-yl]-(3-phenylmethoxypropyl)amino]acetic acid

C46H59N3O10 — CID 86746667

IUPAC2-[[1-[carboxymethyl-[2-[carboxymethyl(3-phenylmethoxypropyl)amino]-3-phenylmethoxypropyl]amino]-3-phenylmethoxypropan-2-yl]-(3-phenylmethoxypropyl)amino]acetic acid
SMILESO=C(O)CN(CC(COCc1ccccc1)N(CCCOCc1ccccc1)CC(=O)O)CC(COCc1ccccc1)N(CCCOCc1ccccc1)CC(=O)O
InChIInChI=1S/C46H59N3O10/c50-44(51)29-47(27-42(36-58-34-40-19-9-3-10-20-40)48(30-45(52)53)23-13-25-56-32-38-15-5-1-6-16-38)28-43(37-59-35-41-21-11-4-12-22-41)49(31-46(54)55)24-14-26-57-33-39-17-7-2-8-18-39/h1-12,15-22,42-43H,13-14,23-37H2,(H,50,51)(H,52,53)(H,54,55)
InChIKeyUFAYITZMRIOAAO-UHFFFAOYSA-N
MW813.99 g/mol
LogP5.53
Rot. Bonds32

About 2-[[1-[carboxymethyl-[2-[carboxymethyl(3-phenylmethoxypropyl)amino]-3-phenylmethoxypropyl]amino]-3-phenylmethoxypropan-2-yl]-(3-phenylmethoxypropyl)amino]acetic acid

2-[[1-[carboxymethyl-[2-[carboxymethyl(3-phenylmethoxypropyl)amino]-3-phenylmethoxypropyl]amino]-3-phenylmethoxypropan-2-yl]-(3-phenylmethoxypropyl)amino]acetic acid (PubChem CID 86746667) has the molecular formula C46H59N3O10 and a molecular weight of 813.99 g/mol. Its IUPAC name is 2-[[1-[carboxymethyl-[2-[carboxymethyl(3-phenylmethoxypropyl)amino]-3-phenylmethoxypropyl]amino]-3-phenylmethoxypropan-2-yl]-(3-phenylmethoxypropyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[1-[carboxymethyl-[2-[carboxymethyl(3-phenylmethoxypropyl)amino]-3-phenylmethoxypropyl]amino]-3-phenylmethoxypropan-2-yl]-(3-phenylmethoxypropyl)amino]acetic acid
PubChem CID86746667
Molecular FormulaC46H59N3O10
Molecular Weight813.99 g/mol
Exact Mass813.42
IUPAC Name2-[[1-[carboxymethyl-[2-[carboxymethyl(3-phenylmethoxypropyl)amino]-3-phenylmethoxypropyl]amino]-3-phenylmethoxypropan-2-yl]-(3-phenylmethoxypropyl)amino]acetic acid
SMILESO=C(O)CN(CC(COCc1ccccc1)N(CCCOCc1ccccc1)CC(=O)O)CC(COCc1ccccc1)N(CCCOCc1ccccc1)CC(=O)O
InChIInChI=1S/C46H59N3O10/c50-44(51)29-47(27-42(36-58-34-40-19-9-3-10-20-40)48(30-45(52)53)23-13-25-56-32-38-15-5-1-6-16-38)28-43(37-59-35-41-21-11-4-12-22-41)49(31-46(54)55)24-14-26-57-33-39-17-7-2-8-18-39/h1-12,15-22,42-43H,13-14,23-37H2,(H,50,51)(H,52,53)(H,54,55)
InChIKeyUFAYITZMRIOAAO-UHFFFAOYSA-N
XLogP5.53
TPSA158.54 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds32
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.99
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[1-[carboxymethyl-[2-[carboxymethyl(3-phenylmethoxypropyl)amino]-3-phenylmethoxypropyl]amino]-3-phenylmethoxypropan-2-yl]-(3-phenylmethoxypropyl)amino]acetic acid with MolForge

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Related Compounds

2-[bis[2-[[2-(2,3-dihydroxypropylamino)-2-oxoethyl]-ethylamino]-3-phenylmethoxypropyl]amino]acetic acid
CID 57099867
2-[benzyl-[(2S)-2-chloro-3-phenylmethoxypropyl]amino]acetic acid
CID 139578405
2-[4-phenylmethoxybutanoyl(propan-2-yl)amino]acetic acid
CID 119198503
[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-dihydroxy-(10-phenyldecoxy)phosphanium
CID 71188942
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-[hydroxy(10-phenyldecoxy)phosphoryl]oxypropyl]amino]acetic acid
CID 20761043
4-[(2-oxo-2-phenylmethoxyethyl)-(2-phenylmethoxyethyl)amino]butanoic acid
CID 154635765
4-(2-phenylmethoxyethoxy)butanoic acid
CID 155072083
(2S)-2-[bis[2-[carboxymethyl-[(1R)-1-carboxy-2-phenylmethoxyethyl]amino]ethyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 59895616
2-[carboxymethyl-[2-[carboxymethyl-(2-oxo-2-phenylmethoxyethyl)amino]ethyl]amino]acetic acid
CID 22072677
2-[[(2S)-1-[benzyl-[(2S)-2-[bis(carboxymethyl)amino]-3-hydroxypropyl]amino]-3-hydroxypropan-2-yl]-(carboxymethyl)amino]acetic acid
CID 101488655
[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-dihydroxy-[2-(4-phenylphenyl)ethoxy]phosphanium
CID 91468399
(2R)-2-(dibenzylamino)-3-phenylmethoxypropan-1-ol
CID 101031219

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[carboxymethyl-[2-[carboxymethyl(3-phenylmethoxypropyl)amino]-3-phenylmethoxypropyl]amino]-3-phenylmethoxypropan-2-yl]-(3-phenylmethoxypropyl)amino]acetic acid?
The IUPAC name of 2-[[1-[carboxymethyl-[2-[carboxymethyl(3-phenylmethoxypropyl)amino]-3-phenylmethoxypropyl]amino]-3-phenylmethoxypropan-2-yl]-(3-phenylmethoxypropyl)amino]acetic acid (CID 86746667) is 2-[[1-[carboxymethyl-[2-[carboxymethyl(3-phenylmethoxypropyl)amino]-3-phenylmethoxypropyl]amino]-3-phenylmethoxypropan-2-yl]-(3-phenylmethoxypropyl)amino]acetic acid.
What is the SMILES notation for 2-[[1-[carboxymethyl-[2-[carboxymethyl(3-phenylmethoxypropyl)amino]-3-phenylmethoxypropyl]amino]-3-phenylmethoxypropan-2-yl]-(3-phenylmethoxypropyl)amino]acetic acid?
The canonical SMILES for 2-[[1-[carboxymethyl-[2-[carboxymethyl(3-phenylmethoxypropyl)amino]-3-phenylmethoxypropyl]amino]-3-phenylmethoxypropan-2-yl]-(3-phenylmethoxypropyl)amino]acetic acid is O=C(O)CN(CC(COCc1ccccc1)N(CCCOCc1ccccc1)CC(=O)O)CC(COCc1ccccc1)N(CCCOCc1ccccc1)CC(=O)O.
What is the InChIKey of 2-[[1-[carboxymethyl-[2-[carboxymethyl(3-phenylmethoxypropyl)amino]-3-phenylmethoxypropyl]amino]-3-phenylmethoxypropan-2-yl]-(3-phenylmethoxypropyl)amino]acetic acid?
The InChIKey is UFAYITZMRIOAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H59N3O10/c50-44(51)29-47(27-42(36-58-34-40-19-9-3-10-20-40)48(30-45(52)53)23-13-25-56-32-38-15-5-1-6-16-38)28-43(37-59-35-41-21-11-4-12-22-41)49(31-46(54)55)24-14-26-57-33-39-17-7-2-8-18-39/h1-12,15-22,42-43H,13-14,23-37H2,(H,50,51)(H,52,53)(H,54,55).
What are the key properties of 2-[[1-[carboxymethyl-[2-[carboxymethyl(3-phenylmethoxypropyl)amino]-3-phenylmethoxypropyl]amino]-3-phenylmethoxypropan-2-yl]-(3-phenylmethoxypropyl)amino]acetic acid?
2-[[1-[carboxymethyl-[2-[carboxymethyl(3-phenylmethoxypropyl)amino]-3-phenylmethoxypropyl]amino]-3-phenylmethoxypropan-2-yl]-(3-phenylmethoxypropyl)amino]acetic acid has a molecular weight of 813.99 g/mol, XLogP of 5.53, 32 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[carboxymethyl-[2-[carboxymethyl(3-phenylmethoxypropyl)amino]-3-phenylmethoxypropyl]amino]-3-phenylmethoxypropan-2-yl]-(3-phenylmethoxypropyl)amino]acetic acid is sourced from PubChem (CID 86746667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).