2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-[2-[[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethyl-(3-sulfanylpropanoyl)amino]ethylamino]-2-oxoethyl]amino]acetic acid

C27H45N7O15S — CID 89448378

IUPAC2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-[2-[[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethyl-(3-sulfanylpropanoyl)amino]ethylamino]-2-oxoethyl]amino]acetic acid
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)NCCN(CCNC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)C(=O)CCS)CC(=O)O
InChIInChI=1S/C27H45N7O15S/c35-19(11-30(13-22(38)39)6-8-32(15-24(42)43)16-25(44)45)28-2-4-34(21(37)1-10-50)5-3-29-20(36)12-31(14-23(40)41)7-9-33(17-26(46)47)18-27(48)49/h50H,1-18H2,(H,28,35)(H,29,36)(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)
InChIKeyDMODSMQBOBLSBD-UHFFFAOYSA-N
MW739.76 g/mol
LogP-4.92
Rot. Bonds30

About 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-[2-[[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethyl-(3-sulfanylpropanoyl)amino]ethylamino]-2-oxoethyl]amino]acetic acid

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-[2-[[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethyl-(3-sulfanylpropanoyl)amino]ethylamino]-2-oxoethyl]amino]acetic acid (PubChem CID 89448378) has the molecular formula C27H45N7O15S and a molecular weight of 739.76 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-[2-[[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethyl-(3-sulfanylpropanoyl)amino]ethylamino]-2-oxoethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-[2-[[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethyl-(3-sulfanylpropanoyl)amino]ethylamino]-2-oxoethyl]amino]acetic acid
PubChem CID89448378
Molecular FormulaC27H45N7O15S
Molecular Weight739.76 g/mol
Exact Mass739.27
IUPAC Name2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-[2-[[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethyl-(3-sulfanylpropanoyl)amino]ethylamino]-2-oxoethyl]amino]acetic acid
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)NCCN(CCNC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)C(=O)CCS)CC(=O)O
InChIInChI=1S/C27H45N7O15S/c35-19(11-30(13-22(38)39)6-8-32(15-24(42)43)16-25(44)45)28-2-4-34(21(37)1-10-50)5-3-29-20(36)12-31(14-23(40)41)7-9-33(17-26(46)47)18-27(48)49/h50H,1-18H2,(H,28,35)(H,29,36)(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)
InChIKeyDMODSMQBOBLSBD-UHFFFAOYSA-N
XLogP-4.92
TPSA315.27 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds30
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500739.76
LogP ≤ 5-4.92
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-[2-[[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethyl-(3-sulfanylpropanoyl)amino]ethylamino]-2-oxoethyl]amino]acetic acid?
The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-[2-[[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethyl-(3-sulfanylpropanoyl)amino]ethylamino]-2-oxoethyl]amino]acetic acid (CID 89448378) is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-[2-[[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethyl-(3-sulfanylpropanoyl)amino]ethylamino]-2-oxoethyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-[2-[[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethyl-(3-sulfanylpropanoyl)amino]ethylamino]-2-oxoethyl]amino]acetic acid?
The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-[2-[[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethyl-(3-sulfanylpropanoyl)amino]ethylamino]-2-oxoethyl]amino]acetic acid is O=C(O)CN(CCN(CC(=O)O)CC(=O)NCCN(CCNC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)C(=O)CCS)CC(=O)O.
What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-[2-[[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethyl-(3-sulfanylpropanoyl)amino]ethylamino]-2-oxoethyl]amino]acetic acid?
The InChIKey is DMODSMQBOBLSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N7O15S/c35-19(11-30(13-22(38)39)6-8-32(15-24(42)43)16-25(44)45)28-2-4-34(21(37)1-10-50)5-3-29-20(36)12-31(14-23(40)41)7-9-33(17-26(46)47)18-27(48)49/h50H,1-18H2,(H,28,35)(H,29,36)(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49).
What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-[2-[[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethyl-(3-sulfanylpropanoyl)amino]ethylamino]-2-oxoethyl]amino]acetic acid?
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-[2-[[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethyl-(3-sulfanylpropanoyl)amino]ethylamino]-2-oxoethyl]amino]acetic acid has a molecular weight of 739.76 g/mol, XLogP of -4.92, 30 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-[2-[[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethyl-(3-sulfanylpropanoyl)amino]ethylamino]-2-oxoethyl]amino]acetic acid is sourced from PubChem (CID 89448378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).