11-[[2-[2-[[2-[bis(carboxymethyl)amino]-3-phenylpropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]undecanoic acid

C32H50N4O11 — CID 57215585

IUPAC11-[[2-[2-[[2-[bis(carboxymethyl)amino]-3-phenylpropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]undecanoic acid
SMILESO=C(O)CCCCCCCCCCNC(=O)CN(CCN(CC(=O)O)CC(Cc1ccccc1)N(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C32H50N4O11/c37-27(33-15-11-6-4-2-1-3-5-10-14-28(38)39)20-35(22-30(42)43)17-16-34(21-29(40)41)19-26(18-25-12-8-7-9-13-25)36(23-31(44)45)24-32(46)47/h7-9,12-13,26H,1-6,10-11,14-24H2,(H,33,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H,46,47)
InChIKeyHJIASABSTTWQOH-UHFFFAOYSA-N
MW666.77 g/mol
LogP1.55
Rot. Bonds29

About 11-[[2-[2-[[2-[bis(carboxymethyl)amino]-3-phenylpropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]undecanoic acid

11-[[2-[2-[[2-[bis(carboxymethyl)amino]-3-phenylpropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]undecanoic acid (PubChem CID 57215585) has the molecular formula C32H50N4O11 and a molecular weight of 666.77 g/mol. Its IUPAC name is 11-[[2-[2-[[2-[bis(carboxymethyl)amino]-3-phenylpropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]undecanoic acid.

Molecular Properties

Compound Name11-[[2-[2-[[2-[bis(carboxymethyl)amino]-3-phenylpropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]undecanoic acid
PubChem CID57215585
Molecular FormulaC32H50N4O11
Molecular Weight666.77 g/mol
Exact Mass666.35
IUPAC Name11-[[2-[2-[[2-[bis(carboxymethyl)amino]-3-phenylpropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]undecanoic acid
SMILESO=C(O)CCCCCCCCCCNC(=O)CN(CCN(CC(=O)O)CC(Cc1ccccc1)N(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C32H50N4O11/c37-27(33-15-11-6-4-2-1-3-5-10-14-28(38)39)20-35(22-30(42)43)17-16-34(21-29(40)41)19-26(18-25-12-8-7-9-13-25)36(23-31(44)45)24-32(46)47/h7-9,12-13,26H,1-6,10-11,14-24H2,(H,33,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H,46,47)
InChIKeyHJIASABSTTWQOH-UHFFFAOYSA-N
XLogP1.55
TPSA225.32 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds29
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.77
LogP ≤ 51.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 11-[[2-[2-[[2-[bis(carboxymethyl)amino]-3-phenylpropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]undecanoic acid with MolForge

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Related Compounds

2-[2-[bis(carboxymethyl)amino]ethyl-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-hydroxyphenyl)propyl]amino]acetic acid
CID 163320783
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-(4-ethylphenyl)propyl]amino]acetic acid
CID 142590540
[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-dihydroxy-(10-phenyldecoxy)phosphanium
CID 71188942
2-[2-hydroxyethyl-[2-[(6-imino-6-phenylmethoxyhexyl)amino]-2-oxoethyl]amino]acetic acid
CID 123514578
2-[[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]-3-phenylpropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid
CID 71124772
4-[[2-[2-aminoethyl(benzyl)amino]acetyl]amino]butanoic acid
CID 106511665
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-[4-[[2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetyl]amino]phenyl]propyl]amino]acetic acid;methane
CID 163477255
2-[3-[[2-(benzylamino)-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]propyl-(carboxymethyl)amino]acetic acid
CID 102214545
2-[[2-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propyl]-[3-[bis(carboxymethyl)amino]propyl]amino]acetic acid
CID 12069904
(2S)-2-[[(1S)-4-[2-[[(4R)-4-[[2-[[2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]ethylamino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 89007077
2-[[2-[bis(carboxymethyl)amino]-3-[4-(propan-2-ylamino)phenyl]propyl]-[2-[carboxymethyl(2-hydroxyprop-2-enyl)amino]ethyl]amino]acetic acid
CID 162276168
2-[[(2R)-2-[bis(carboxymethyl)amino]-3-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
CID 146322794

Frequently Asked Questions

What is the IUPAC name of 11-[[2-[2-[[2-[bis(carboxymethyl)amino]-3-phenylpropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]undecanoic acid?
The IUPAC name of 11-[[2-[2-[[2-[bis(carboxymethyl)amino]-3-phenylpropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]undecanoic acid (CID 57215585) is 11-[[2-[2-[[2-[bis(carboxymethyl)amino]-3-phenylpropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]undecanoic acid.
What is the SMILES notation for 11-[[2-[2-[[2-[bis(carboxymethyl)amino]-3-phenylpropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]undecanoic acid?
The canonical SMILES for 11-[[2-[2-[[2-[bis(carboxymethyl)amino]-3-phenylpropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]undecanoic acid is O=C(O)CCCCCCCCCCNC(=O)CN(CCN(CC(=O)O)CC(Cc1ccccc1)N(CC(=O)O)CC(=O)O)CC(=O)O.
What is the InChIKey of 11-[[2-[2-[[2-[bis(carboxymethyl)amino]-3-phenylpropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]undecanoic acid?
The InChIKey is HJIASABSTTWQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50N4O11/c37-27(33-15-11-6-4-2-1-3-5-10-14-28(38)39)20-35(22-30(42)43)17-16-34(21-29(40)41)19-26(18-25-12-8-7-9-13-25)36(23-31(44)45)24-32(46)47/h7-9,12-13,26H,1-6,10-11,14-24H2,(H,33,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H,46,47).
What are the key properties of 11-[[2-[2-[[2-[bis(carboxymethyl)amino]-3-phenylpropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]undecanoic acid?
11-[[2-[2-[[2-[bis(carboxymethyl)amino]-3-phenylpropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]undecanoic acid has a molecular weight of 666.77 g/mol, XLogP of 1.55, 29 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[[2-[2-[[2-[bis(carboxymethyl)amino]-3-phenylpropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]undecanoic acid is sourced from PubChem (CID 57215585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).