3-[bis(carboxymethyl)amino]-7-[3-[[3-[[5-[bis(carboxymethyl)amino]-6-carboxyhexyl]amino]-3-oxopropyl]disulfanyl]propanoylamino]heptanoic acid

C28H46N4O14S2 — CID 10462628

IUPAC3-[bis(carboxymethyl)amino]-7-[3-[[3-[[5-[bis(carboxymethyl)amino]-6-carboxyhexyl]amino]-3-oxopropyl]disulfanyl]propanoylamino]heptanoic acid
SMILESO=C(O)CC(CCCCNC(=O)CCSSCCC(=O)NCCCCC(CC(=O)O)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C28H46N4O14S2/c33-21(29-9-3-1-5-19(13-23(35)36)31(15-25(39)40)16-26(41)42)7-11-47-48-12-8-22(34)30-10-4-2-6-20(14-24(37)38)32(17-27(43)44)18-28(45)46/h19-20H,1-18H2,(H,29,33)(H,30,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)
InChIKeyJWCSDJIWEGJMAL-UHFFFAOYSA-N
MW726.82 g/mol
LogP0.35
Rot. Bonds31

About 3-[bis(carboxymethyl)amino]-7-[3-[[3-[[5-[bis(carboxymethyl)amino]-6-carboxyhexyl]amino]-3-oxopropyl]disulfanyl]propanoylamino]heptanoic acid

3-[bis(carboxymethyl)amino]-7-[3-[[3-[[5-[bis(carboxymethyl)amino]-6-carboxyhexyl]amino]-3-oxopropyl]disulfanyl]propanoylamino]heptanoic acid (PubChem CID 10462628) has the molecular formula C28H46N4O14S2 and a molecular weight of 726.82 g/mol. Its IUPAC name is 3-[bis(carboxymethyl)amino]-7-[3-[[3-[[5-[bis(carboxymethyl)amino]-6-carboxyhexyl]amino]-3-oxopropyl]disulfanyl]propanoylamino]heptanoic acid.

Molecular Properties

Compound Name3-[bis(carboxymethyl)amino]-7-[3-[[3-[[5-[bis(carboxymethyl)amino]-6-carboxyhexyl]amino]-3-oxopropyl]disulfanyl]propanoylamino]heptanoic acid
PubChem CID10462628
Molecular FormulaC28H46N4O14S2
Molecular Weight726.82 g/mol
Exact Mass726.25
IUPAC Name3-[bis(carboxymethyl)amino]-7-[3-[[3-[[5-[bis(carboxymethyl)amino]-6-carboxyhexyl]amino]-3-oxopropyl]disulfanyl]propanoylamino]heptanoic acid
SMILESO=C(O)CC(CCCCNC(=O)CCSSCCC(=O)NCCCCC(CC(=O)O)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C28H46N4O14S2/c33-21(29-9-3-1-5-19(13-23(35)36)31(15-25(39)40)16-26(41)42)7-11-47-48-12-8-22(34)30-10-4-2-6-20(14-24(37)38)32(17-27(43)44)18-28(45)46/h19-20H,1-18H2,(H,29,33)(H,30,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)
InChIKeyJWCSDJIWEGJMAL-UHFFFAOYSA-N
XLogP0.35
TPSA288.48 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds31
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500726.82
LogP ≤ 50.35
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[bis(carboxymethyl)amino]-7-[3-[[3-[[5-[bis(carboxymethyl)amino]-6-carboxyhexyl]amino]-3-oxopropyl]disulfanyl]propanoylamino]heptanoic acid with MolForge

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Related Compounds

2-[bis(carboxymethyl)amino]-6-[[6-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-6-oxohexanoyl]amino]hexanoic acid
CID 102163683
2-[bis(carboxymethyl)amino]-6-[(2-hydroxyacetyl)amino]hexanoic acid
CID 176827256
4-[6-(3-carboxypropanoylamino)hexylamino]-4-oxobutanoic acid
CID 3888239
12-[[14-(11-carboxyundecylamino)-14-oxotetradecanoyl]amino]dodecanoic acid
CID 139798562
9-[6-(8-carboxyoctanoylamino)hexylamino]-9-oxononanoic acid
CID 139798563
2-[bis(carboxymethyl)amino]-6-(6,6,7,7,8,8,8-heptafluorooctanoylamino)hexanoic acid
CID 58939457
4-[[(5S)-5-amino-6-hydroxyhexyl]amino]-4-oxobutanoic acid
CID 131955130
12-(4-carboxybutanoylamino)dodecanoic acid
CID 141106762
azane;6-[6-(5-carboxypentanoylamino)hexylamino]-6-oxohexanoic acid
CID 170853910
24-[[(5S)-5-amino-5-carboxypentyl]amino]-24-oxotetracosanoic acid
CID 102018934
20-[[(5S)-5-amino-5-carboxypentyl]amino]-20-oxoicosanoic acid
CID 123299935
4-[(5-acetamido-6-oxooctyl)amino]-4-oxobutanoic acid
CID 157474298

Frequently Asked Questions

What is the IUPAC name of 3-[bis(carboxymethyl)amino]-7-[3-[[3-[[5-[bis(carboxymethyl)amino]-6-carboxyhexyl]amino]-3-oxopropyl]disulfanyl]propanoylamino]heptanoic acid?
The IUPAC name of 3-[bis(carboxymethyl)amino]-7-[3-[[3-[[5-[bis(carboxymethyl)amino]-6-carboxyhexyl]amino]-3-oxopropyl]disulfanyl]propanoylamino]heptanoic acid (CID 10462628) is 3-[bis(carboxymethyl)amino]-7-[3-[[3-[[5-[bis(carboxymethyl)amino]-6-carboxyhexyl]amino]-3-oxopropyl]disulfanyl]propanoylamino]heptanoic acid.
What is the SMILES notation for 3-[bis(carboxymethyl)amino]-7-[3-[[3-[[5-[bis(carboxymethyl)amino]-6-carboxyhexyl]amino]-3-oxopropyl]disulfanyl]propanoylamino]heptanoic acid?
The canonical SMILES for 3-[bis(carboxymethyl)amino]-7-[3-[[3-[[5-[bis(carboxymethyl)amino]-6-carboxyhexyl]amino]-3-oxopropyl]disulfanyl]propanoylamino]heptanoic acid is O=C(O)CC(CCCCNC(=O)CCSSCCC(=O)NCCCCC(CC(=O)O)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O.
What is the InChIKey of 3-[bis(carboxymethyl)amino]-7-[3-[[3-[[5-[bis(carboxymethyl)amino]-6-carboxyhexyl]amino]-3-oxopropyl]disulfanyl]propanoylamino]heptanoic acid?
The InChIKey is JWCSDJIWEGJMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N4O14S2/c33-21(29-9-3-1-5-19(13-23(35)36)31(15-25(39)40)16-26(41)42)7-11-47-48-12-8-22(34)30-10-4-2-6-20(14-24(37)38)32(17-27(43)44)18-28(45)46/h19-20H,1-18H2,(H,29,33)(H,30,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46).
What are the key properties of 3-[bis(carboxymethyl)amino]-7-[3-[[3-[[5-[bis(carboxymethyl)amino]-6-carboxyhexyl]amino]-3-oxopropyl]disulfanyl]propanoylamino]heptanoic acid?
3-[bis(carboxymethyl)amino]-7-[3-[[3-[[5-[bis(carboxymethyl)amino]-6-carboxyhexyl]amino]-3-oxopropyl]disulfanyl]propanoylamino]heptanoic acid has a molecular weight of 726.82 g/mol, XLogP of 0.35, 31 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(carboxymethyl)amino]-7-[3-[[3-[[5-[bis(carboxymethyl)amino]-6-carboxyhexyl]amino]-3-oxopropyl]disulfanyl]propanoylamino]heptanoic acid is sourced from PubChem (CID 10462628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).