(3S)-3-[[(2S)-3-carboxy-2-[[(2S)-3-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]-2-(methylamino)propanoyl]amino]propanoyl]amino]-4-[(1-carboxy-2-methylsulfanylethyl)amino]-4-oxobutanoic acid

C24H41N5O13S — CID 59197818

IUPAC(3S)-3-[[(2S)-3-carboxy-2-[[(2S)-3-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]-2-(methylamino)propanoyl]amino]propanoyl]amino]-4-[(1-carboxy-2-methylsulfanylethyl)amino]-4-oxobutanoic acid
SMILESCN[C@@H](CNC(=O)CCOCCOCCOC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NC(CSC)C(=O)O
InChIInChI=1S/C24H41N5O13S/c1-25-16(12-26-18(30)4-5-41-8-9-42-7-6-40-2)23(37)28-14(10-19(31)32)21(35)27-15(11-20(33)34)22(36)29-17(13-43-3)24(38)39/h14-17,25H,4-13H2,1-3H3,(H,26,30)(H,27,35)(H,28,37)(H,29,36)(H,31,32)(H,33,34)(H,38,39)/t14-,15-,16-,17?/m0/s1
InChIKeyRHMRXCXMACAOTJ-RXMKTKRKSA-N
MW639.68 g/mol
LogP-3.39
Rot. Bonds25

About (3S)-3-[[(2S)-3-carboxy-2-[[(2S)-3-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]-2-(methylamino)propanoyl]amino]propanoyl]amino]-4-[(1-carboxy-2-methylsulfanylethyl)amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-3-carboxy-2-[[(2S)-3-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]-2-(methylamino)propanoyl]amino]propanoyl]amino]-4-[(1-carboxy-2-methylsulfanylethyl)amino]-4-oxobutanoic acid (PubChem CID 59197818) has the molecular formula C24H41N5O13S and a molecular weight of 639.68 g/mol. Its IUPAC name is (3S)-3-[[(2S)-3-carboxy-2-[[(2S)-3-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]-2-(methylamino)propanoyl]amino]propanoyl]amino]-4-[(1-carboxy-2-methylsulfanylethyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-3-carboxy-2-[[(2S)-3-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]-2-(methylamino)propanoyl]amino]propanoyl]amino]-4-[(1-carboxy-2-methylsulfanylethyl)amino]-4-oxobutanoic acid
PubChem CID59197818
Molecular FormulaC24H41N5O13S
Molecular Weight639.68 g/mol
Exact Mass639.24
IUPAC Name(3S)-3-[[(2S)-3-carboxy-2-[[(2S)-3-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]-2-(methylamino)propanoyl]amino]propanoyl]amino]-4-[(1-carboxy-2-methylsulfanylethyl)amino]-4-oxobutanoic acid
SMILESCN[C@@H](CNC(=O)CCOCCOCCOC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NC(CSC)C(=O)O
InChIInChI=1S/C24H41N5O13S/c1-25-16(12-26-18(30)4-5-41-8-9-42-7-6-40-2)23(37)28-14(10-19(31)32)21(35)27-15(11-20(33)34)22(36)29-17(13-43-3)24(38)39/h14-17,25H,4-13H2,1-3H3,(H,26,30)(H,27,35)(H,28,37)(H,29,36)(H,31,32)(H,33,34)(H,38,39)/t14-,15-,16-,17?/m0/s1
InChIKeyRHMRXCXMACAOTJ-RXMKTKRKSA-N
XLogP-3.39
TPSA268.02 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500639.68
LogP ≤ 5-3.39
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

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 (3S)-3-[[(2S)-3-carboxy-2-[[(2S)-3-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]-2-(methylamino)propanoyl]amino]propanoyl]amino]-4-[(1-carboxy-2-methylsulfanylethyl)amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2S)-3-carboxy-2-[[(2S)-3-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]-2-(methylamino)propanoyl]amino]propanoyl]amino]-4-[(1-carboxy-2-methylsulfanylethyl)amino]-4-oxobutanoic acid (CID 59197818) is (3S)-3-[[(2S)-3-carboxy-2-[[(2S)-3-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]-2-(methylamino)propanoyl]amino]propanoyl]amino]-4-[(1-carboxy-2-methylsulfanylethyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-3-carboxy-2-[[(2S)-3-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]-2-(methylamino)propanoyl]amino]propanoyl]amino]-4-[(1-carboxy-2-methylsulfanylethyl)amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-3-carboxy-2-[[(2S)-3-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]-2-(methylamino)propanoyl]amino]propanoyl]amino]-4-[(1-carboxy-2-methylsulfanylethyl)amino]-4-oxobutanoic acid is CN[C@@H](CNC(=O)CCOCCOCCOC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NC(CSC)C(=O)O.
What is the InChIKey of (3S)-3-[[(2S)-3-carboxy-2-[[(2S)-3-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]-2-(methylamino)propanoyl]amino]propanoyl]amino]-4-[(1-carboxy-2-methylsulfanylethyl)amino]-4-oxobutanoic acid?
The InChIKey is RHMRXCXMACAOTJ-RXMKTKRKSA-N. The full InChI is InChI=1S/C24H41N5O13S/c1-25-16(12-26-18(30)4-5-41-8-9-42-7-6-40-2)23(37)28-14(10-19(31)32)21(35)27-15(11-20(33)34)22(36)29-17(13-43-3)24(38)39/h14-17,25H,4-13H2,1-3H3,(H,26,30)(H,27,35)(H,28,37)(H,29,36)(H,31,32)(H,33,34)(H,38,39)/t14-,15-,16-,17?/m0/s1.
What are the key properties of (3S)-3-[[(2S)-3-carboxy-2-[[(2S)-3-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]-2-(methylamino)propanoyl]amino]propanoyl]amino]-4-[(1-carboxy-2-methylsulfanylethyl)amino]-4-oxobutanoic acid?
(3S)-3-[[(2S)-3-carboxy-2-[[(2S)-3-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]-2-(methylamino)propanoyl]amino]propanoyl]amino]-4-[(1-carboxy-2-methylsulfanylethyl)amino]-4-oxobutanoic acid has a molecular weight of 639.68 g/mol, XLogP of -3.39, 25 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-3-carboxy-2-[[(2S)-3-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]-2-(methylamino)propanoyl]amino]propanoyl]amino]-4-[(1-carboxy-2-methylsulfanylethyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 59197818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).