2-[bis[2-[[2-(2,3-dihydroxypropylamino)-2-oxoethyl]-ethylamino]-3-phenylmethoxypropyl]amino]acetic acid

C36H57N5O10 — CID 57099867

IUPAC2-[bis[2-[[2-(2,3-dihydroxypropylamino)-2-oxoethyl]-ethylamino]-3-phenylmethoxypropyl]amino]acetic acid
SMILESCCN(CC(=O)NCC(O)CO)C(COCc1ccccc1)CN(CC(=O)O)CC(COCc1ccccc1)N(CC)CC(=O)NCC(O)CO
InChIInChI=1S/C36H57N5O10/c1-3-40(19-34(46)37-15-32(44)22-42)30(26-50-24-28-11-7-5-8-12-28)17-39(21-36(48)49)18-31(27-51-25-29-13-9-6-10-14-29)41(4-2)20-35(47)38-16-33(45)23-43/h5-14,30-33,42-45H,3-4,15-27H2,1-2H3,(H,37,46)(H,38,47)(H,48,49)
InChIKeyYMQAWLHXOUEETM-UHFFFAOYSA-N
MW719.88 g/mol
LogP-0.87
Rot. Bonds28

About 2-[bis[2-[[2-(2,3-dihydroxypropylamino)-2-oxoethyl]-ethylamino]-3-phenylmethoxypropyl]amino]acetic acid

2-[bis[2-[[2-(2,3-dihydroxypropylamino)-2-oxoethyl]-ethylamino]-3-phenylmethoxypropyl]amino]acetic acid (PubChem CID 57099867) has the molecular formula C36H57N5O10 and a molecular weight of 719.88 g/mol. Its IUPAC name is 2-[bis[2-[[2-(2,3-dihydroxypropylamino)-2-oxoethyl]-ethylamino]-3-phenylmethoxypropyl]amino]acetic acid.

Molecular Properties

Compound Name2-[bis[2-[[2-(2,3-dihydroxypropylamino)-2-oxoethyl]-ethylamino]-3-phenylmethoxypropyl]amino]acetic acid
PubChem CID57099867
Molecular FormulaC36H57N5O10
Molecular Weight719.88 g/mol
Exact Mass719.41
IUPAC Name2-[bis[2-[[2-(2,3-dihydroxypropylamino)-2-oxoethyl]-ethylamino]-3-phenylmethoxypropyl]amino]acetic acid
SMILESCCN(CC(=O)NCC(O)CO)C(COCc1ccccc1)CN(CC(=O)O)CC(COCc1ccccc1)N(CC)CC(=O)NCC(O)CO
InChIInChI=1S/C36H57N5O10/c1-3-40(19-34(46)37-15-32(44)22-42)30(26-50-24-28-11-7-5-8-12-28)17-39(21-36(48)49)18-31(27-51-25-29-13-9-6-10-14-29)41(4-2)20-35(47)38-16-33(45)23-43/h5-14,30-33,42-45H,3-4,15-27H2,1-2H3,(H,37,46)(H,38,47)(H,48,49)
InChIKeyYMQAWLHXOUEETM-UHFFFAOYSA-N
XLogP-0.87
TPSA204.60 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500719.88
LogP ≤ 5-0.87
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

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Related Compounds

N-(2,3-dihydroxypropyl)-2-phenylmethoxyacetamide
CID 66177316
2-[[1-[carboxymethyl-[2-[carboxymethyl(3-phenylmethoxypropyl)amino]-3-phenylmethoxypropyl]amino]-3-phenylmethoxypropan-2-yl]-(3-phenylmethoxypropyl)amino]acetic acid
CID 86746667
2-(diethylamino)-N-(2-hydroxy-3-phenylpropyl)acetamide
CID 111102671
benzyl N-(2,3-dihydroxypropyl)-N-ethylcarbamate
CID 139796649
CID 172760983
CID 172760983
(2R)-2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylmethoxypropanoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 131732628
2-[benzyl-[(2S)-2-chloro-3-phenylmethoxypropyl]amino]acetic acid
CID 139578405
(2R)-2-(dibenzylamino)-3-phenylmethoxypropan-1-ol
CID 101031219
benzyl [3-[(2-chloroacetyl)amino]-2-hydroxypropyl] carbonate
CID 139815139
N-(2,3-dihydroxypropyl)-4-phenylbutanamide
CID 66177076
methyl 2-hydroxy-3-[(2-phenylmethoxyacetyl)amino]propanoate
CID 103957951
N-(2,3-dihydroxypropyl)-3-phenylmethoxy-2-(1,4,7,10-tetrazacyclododec-1-yl)propanamide
CID 19887793

Frequently Asked Questions

What is the IUPAC name of 2-[bis[2-[[2-(2,3-dihydroxypropylamino)-2-oxoethyl]-ethylamino]-3-phenylmethoxypropyl]amino]acetic acid?
The IUPAC name of 2-[bis[2-[[2-(2,3-dihydroxypropylamino)-2-oxoethyl]-ethylamino]-3-phenylmethoxypropyl]amino]acetic acid (CID 57099867) is 2-[bis[2-[[2-(2,3-dihydroxypropylamino)-2-oxoethyl]-ethylamino]-3-phenylmethoxypropyl]amino]acetic acid.
What is the SMILES notation for 2-[bis[2-[[2-(2,3-dihydroxypropylamino)-2-oxoethyl]-ethylamino]-3-phenylmethoxypropyl]amino]acetic acid?
The canonical SMILES for 2-[bis[2-[[2-(2,3-dihydroxypropylamino)-2-oxoethyl]-ethylamino]-3-phenylmethoxypropyl]amino]acetic acid is CCN(CC(=O)NCC(O)CO)C(COCc1ccccc1)CN(CC(=O)O)CC(COCc1ccccc1)N(CC)CC(=O)NCC(O)CO.
What is the InChIKey of 2-[bis[2-[[2-(2,3-dihydroxypropylamino)-2-oxoethyl]-ethylamino]-3-phenylmethoxypropyl]amino]acetic acid?
The InChIKey is YMQAWLHXOUEETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H57N5O10/c1-3-40(19-34(46)37-15-32(44)22-42)30(26-50-24-28-11-7-5-8-12-28)17-39(21-36(48)49)18-31(27-51-25-29-13-9-6-10-14-29)41(4-2)20-35(47)38-16-33(45)23-43/h5-14,30-33,42-45H,3-4,15-27H2,1-2H3,(H,37,46)(H,38,47)(H,48,49).
What are the key properties of 2-[bis[2-[[2-(2,3-dihydroxypropylamino)-2-oxoethyl]-ethylamino]-3-phenylmethoxypropyl]amino]acetic acid?
2-[bis[2-[[2-(2,3-dihydroxypropylamino)-2-oxoethyl]-ethylamino]-3-phenylmethoxypropyl]amino]acetic acid has a molecular weight of 719.88 g/mol, XLogP of -0.87, 28 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[2-[[2-(2,3-dihydroxypropylamino)-2-oxoethyl]-ethylamino]-3-phenylmethoxypropyl]amino]acetic acid is sourced from PubChem (CID 57099867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).