6-[4-[3-[2-[bis(carboxymethyl)amino]-2-carboxyethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]butanoylamino]-2-(methylamino)hexanoic acid

C22H34N4O11S — CID 91190527

IUPAC6-[4-[3-[2-[bis(carboxymethyl)amino]-2-carboxyethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]butanoylamino]-2-(methylamino)hexanoic acid
SMILESCNC(CCCCNC(=O)CCCn1c(O)cc(SCC(C(=O)O)N(CC(=O)O)CC(=O)O)c1O)C(=O)O
InChIInChI=1S/C22H34N4O11S/c1-23-13(21(34)35)5-2-3-7-24-16(27)6-4-8-26-17(28)9-15(20(26)33)38-12-14(22(36)37)25(10-18(29)30)11-19(31)32/h9,13-14,23,28,33H,2-8,10-12H2,1H3,(H,24,27)(H,29,30)(H,31,32)(H,34,35)(H,36,37)
InChIKeyUZNASZASCXVERO-UHFFFAOYSA-N
MW562.60 g/mol
LogP-0.34
Rot. Bonds20

About 6-[4-[3-[2-[bis(carboxymethyl)amino]-2-carboxyethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]butanoylamino]-2-(methylamino)hexanoic acid

6-[4-[3-[2-[bis(carboxymethyl)amino]-2-carboxyethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]butanoylamino]-2-(methylamino)hexanoic acid (PubChem CID 91190527) has the molecular formula C22H34N4O11S and a molecular weight of 562.60 g/mol. Its IUPAC name is 6-[4-[3-[2-[bis(carboxymethyl)amino]-2-carboxyethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]butanoylamino]-2-(methylamino)hexanoic acid.

Molecular Properties

Compound Name6-[4-[3-[2-[bis(carboxymethyl)amino]-2-carboxyethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]butanoylamino]-2-(methylamino)hexanoic acid
PubChem CID91190527
Molecular FormulaC22H34N4O11S
Molecular Weight562.60 g/mol
Exact Mass562.19
IUPAC Name6-[4-[3-[2-[bis(carboxymethyl)amino]-2-carboxyethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]butanoylamino]-2-(methylamino)hexanoic acid
SMILESCNC(CCCCNC(=O)CCCn1c(O)cc(SCC(C(=O)O)N(CC(=O)O)CC(=O)O)c1O)C(=O)O
InChIInChI=1S/C22H34N4O11S/c1-23-13(21(34)35)5-2-3-7-24-16(27)6-4-8-26-17(28)9-15(20(26)33)38-12-14(22(36)37)25(10-18(29)30)11-19(31)32/h9,13-14,23,28,33H,2-8,10-12H2,1H3,(H,24,27)(H,29,30)(H,31,32)(H,34,35)(H,36,37)
InChIKeyUZNASZASCXVERO-UHFFFAOYSA-N
XLogP-0.34
TPSA238.96 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500562.60
LogP ≤ 5-0.34
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-[2-[bis(carboxymethyl)amino]-2-carboxyethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]butanoylamino]-2-(methylamino)hexanoic acid?
The IUPAC name of 6-[4-[3-[2-[bis(carboxymethyl)amino]-2-carboxyethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]butanoylamino]-2-(methylamino)hexanoic acid (CID 91190527) is 6-[4-[3-[2-[bis(carboxymethyl)amino]-2-carboxyethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]butanoylamino]-2-(methylamino)hexanoic acid.
What is the SMILES notation for 6-[4-[3-[2-[bis(carboxymethyl)amino]-2-carboxyethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]butanoylamino]-2-(methylamino)hexanoic acid?
The canonical SMILES for 6-[4-[3-[2-[bis(carboxymethyl)amino]-2-carboxyethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]butanoylamino]-2-(methylamino)hexanoic acid is CNC(CCCCNC(=O)CCCn1c(O)cc(SCC(C(=O)O)N(CC(=O)O)CC(=O)O)c1O)C(=O)O.
What is the InChIKey of 6-[4-[3-[2-[bis(carboxymethyl)amino]-2-carboxyethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]butanoylamino]-2-(methylamino)hexanoic acid?
The InChIKey is UZNASZASCXVERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O11S/c1-23-13(21(34)35)5-2-3-7-24-16(27)6-4-8-26-17(28)9-15(20(26)33)38-12-14(22(36)37)25(10-18(29)30)11-19(31)32/h9,13-14,23,28,33H,2-8,10-12H2,1H3,(H,24,27)(H,29,30)(H,31,32)(H,34,35)(H,36,37).
What are the key properties of 6-[4-[3-[2-[bis(carboxymethyl)amino]-2-carboxyethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]butanoylamino]-2-(methylamino)hexanoic acid?
6-[4-[3-[2-[bis(carboxymethyl)amino]-2-carboxyethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]butanoylamino]-2-(methylamino)hexanoic acid has a molecular weight of 562.60 g/mol, XLogP of -0.34, 20 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-[2-[bis(carboxymethyl)amino]-2-carboxyethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]butanoylamino]-2-(methylamino)hexanoic acid is sourced from PubChem (CID 91190527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).