(2R)-2-acetamido-3-[3-[2-[2-[3-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbothioylamino]propoxy]ethoxy]ethoxy]propylcarbamothioylsulfanyl]propanoic acid

C22H38N4O9S4 — CID 127035819

IUPAC(2R)-2-acetamido-3-[3-[2-[2-[3-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbothioylamino]propoxy]ethoxy]ethoxy]propylcarbamothioylsulfanyl]propanoic acid
SMILESCC(=O)N[C@@H](CSC(=S)NCCCOCCOCCOCCCNC(=S)SC[C@H](NC(C)=O)C(=O)O)C(=O)O
InChIInChI=1S/C22H38N4O9S4/c1-15(27)25-17(19(29)30)13-38-21(36)23-5-3-7-33-9-11-35-12-10-34-8-4-6-24-22(37)39-14-18(20(31)32)26-16(2)28/h17-18H,3-14H2,1-2H3,(H,23,36)(H,24,37)(H,25,27)(H,26,28)(H,29,30)(H,31,32)/t17-,18-/m0/s1
InChIKeyNKTRHINTUJJIHJ-ROUUACIJSA-N
MW630.83 g/mol
LogP0.21
Rot. Bonds22

About (2R)-2-acetamido-3-[3-[2-[2-[3-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbothioylamino]propoxy]ethoxy]ethoxy]propylcarbamothioylsulfanyl]propanoic acid

(2R)-2-acetamido-3-[3-[2-[2-[3-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbothioylamino]propoxy]ethoxy]ethoxy]propylcarbamothioylsulfanyl]propanoic acid (PubChem CID 127035819) has the molecular formula C22H38N4O9S4 and a molecular weight of 630.83 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[3-[2-[2-[3-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbothioylamino]propoxy]ethoxy]ethoxy]propylcarbamothioylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[3-[2-[2-[3-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbothioylamino]propoxy]ethoxy]ethoxy]propylcarbamothioylsulfanyl]propanoic acid
PubChem CID127035819
Molecular FormulaC22H38N4O9S4
Molecular Weight630.83 g/mol
Exact Mass630.15
IUPAC Name(2R)-2-acetamido-3-[3-[2-[2-[3-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbothioylamino]propoxy]ethoxy]ethoxy]propylcarbamothioylsulfanyl]propanoic acid
SMILESCC(=O)N[C@@H](CSC(=S)NCCCOCCOCCOCCCNC(=S)SC[C@H](NC(C)=O)C(=O)O)C(=O)O
InChIInChI=1S/C22H38N4O9S4/c1-15(27)25-17(19(29)30)13-38-21(36)23-5-3-7-33-9-11-35-12-10-34-8-4-6-24-22(37)39-14-18(20(31)32)26-16(2)28/h17-18H,3-14H2,1-2H3,(H,23,36)(H,24,37)(H,25,27)(H,26,28)(H,29,30)(H,31,32)/t17-,18-/m0/s1
InChIKeyNKTRHINTUJJIHJ-ROUUACIJSA-N
XLogP0.21
TPSA184.55 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500630.83
LogP ≤ 50.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[3-[2-[2-[3-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbothioylamino]propoxy]ethoxy]ethoxy]propylcarbamothioylsulfanyl]propanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[3-[2-[2-[3-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbothioylamino]propoxy]ethoxy]ethoxy]propylcarbamothioylsulfanyl]propanoic acid (CID 127035819) is (2R)-2-acetamido-3-[3-[2-[2-[3-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbothioylamino]propoxy]ethoxy]ethoxy]propylcarbamothioylsulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[3-[2-[2-[3-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbothioylamino]propoxy]ethoxy]ethoxy]propylcarbamothioylsulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[3-[2-[2-[3-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbothioylamino]propoxy]ethoxy]ethoxy]propylcarbamothioylsulfanyl]propanoic acid is CC(=O)N[C@@H](CSC(=S)NCCCOCCOCCOCCCNC(=S)SC[C@H](NC(C)=O)C(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-[3-[2-[2-[3-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbothioylamino]propoxy]ethoxy]ethoxy]propylcarbamothioylsulfanyl]propanoic acid?
The InChIKey is NKTRHINTUJJIHJ-ROUUACIJSA-N. The full InChI is InChI=1S/C22H38N4O9S4/c1-15(27)25-17(19(29)30)13-38-21(36)23-5-3-7-33-9-11-35-12-10-34-8-4-6-24-22(37)39-14-18(20(31)32)26-16(2)28/h17-18H,3-14H2,1-2H3,(H,23,36)(H,24,37)(H,25,27)(H,26,28)(H,29,30)(H,31,32)/t17-,18-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[3-[2-[2-[3-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbothioylamino]propoxy]ethoxy]ethoxy]propylcarbamothioylsulfanyl]propanoic acid?
(2R)-2-acetamido-3-[3-[2-[2-[3-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbothioylamino]propoxy]ethoxy]ethoxy]propylcarbamothioylsulfanyl]propanoic acid has a molecular weight of 630.83 g/mol, XLogP of 0.21, 22 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[3-[2-[2-[3-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbothioylamino]propoxy]ethoxy]ethoxy]propylcarbamothioylsulfanyl]propanoic acid is sourced from PubChem (CID 127035819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).