2-[[(2S,4R)-1-[(2S)-1-[2-[[(2S,4R)-1-[(2S)-1-[2-[[(2S,4R)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetic acid

C38H58N10O14S — CID 175853187

IUPAC2-[[(2S,4R)-1-[(2S)-1-[2-[[(2S,4R)-1-[(2S)-1-[2-[[(2S,4R)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetic acid
SMILESCSCC[C@H](NC(=O)CN)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)O
InChIInChI=1S/C38H58N10O14S/c1-63-9-6-23(43-29(52)13-39)36(60)46-17-20(49)10-26(46)33(57)40-14-30(53)44-7-2-4-24(44)37(61)47-18-21(50)11-27(47)34(58)41-15-31(54)45-8-3-5-25(45)38(62)48-19-22(51)12-28(48)35(59)42-16-32(55)56/h20-28,49-51H,2-19,39H2,1H3,(H,40,57)(H,41,58)(H,42,59)(H,43,52)(H,55,56)/t20-,21-,22-,23+,24+,25+,26+,27+,28+/m1/s1
InChIKeyHCNYHVODILURKI-LZYUSPDVSA-N
MW911.00 g/mol
LogP-6.52
Rot. Bonds17

About 2-[[(2S,4R)-1-[(2S)-1-[2-[[(2S,4R)-1-[(2S)-1-[2-[[(2S,4R)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetic acid

2-[[(2S,4R)-1-[(2S)-1-[2-[[(2S,4R)-1-[(2S)-1-[2-[[(2S,4R)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetic acid (PubChem CID 175853187) has the molecular formula C38H58N10O14S and a molecular weight of 911.00 g/mol. Its IUPAC name is 2-[[(2S,4R)-1-[(2S)-1-[2-[[(2S,4R)-1-[(2S)-1-[2-[[(2S,4R)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S,4R)-1-[(2S)-1-[2-[[(2S,4R)-1-[(2S)-1-[2-[[(2S,4R)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetic acid
PubChem CID175853187
Molecular FormulaC38H58N10O14S
Molecular Weight911.00 g/mol
Exact Mass910.39
IUPAC Name2-[[(2S,4R)-1-[(2S)-1-[2-[[(2S,4R)-1-[(2S)-1-[2-[[(2S,4R)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetic acid
SMILESCSCC[C@H](NC(=O)CN)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)O
InChIInChI=1S/C38H58N10O14S/c1-63-9-6-23(43-29(52)13-39)36(60)46-17-20(49)10-26(46)33(57)40-14-30(53)44-7-2-4-24(44)37(61)47-18-21(50)11-27(47)34(58)41-15-31(54)45-8-3-5-25(45)38(62)48-19-22(51)12-28(48)35(59)42-16-32(55)56/h20-28,49-51H,2-19,39H2,1H3,(H,40,57)(H,41,58)(H,42,59)(H,43,52)(H,55,56)/t20-,21-,22-,23+,24+,25+,26+,27+,28+/m1/s1
InChIKeyHCNYHVODILURKI-LZYUSPDVSA-N
XLogP-6.52
TPSA341.96 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500911.00
LogP ≤ 5-6.52
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Analyze 2-[[(2S,4R)-1-[(2S)-1-[2-[[(2S,4R)-1-[(2S)-1-[2-[[(2S,4R)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetic acid with MolForge

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Related Compounds

2-[[(2S)-1-[(2S,4R)-1-[2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-1-[(2S,4R)-1-(2-aminoacetyl)-4-hydroxypyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]-4-hydroxypyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 175853167
2-[[(2S,4R)-1-[(2S)-1-[2-[[(2S,4R)-1-[(2S)-1-[2-[[(2S,4R)-1-[(2S)-1-[2-[[(2S,4R)-1-[(2S)-1-[2-[[(2S,4R)-1-[(2S)-1-[2-[[(2S,4R)-1-[(2S)-1-[2-[[(2S,4R)-1-[(2R)-2-amino-3-sulfanylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetic acid
CID 175999447
2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]acetic acid
CID 5490906
2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-4-methylsulfanyl-2-[[2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 175974219
2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-4-methylsulfanyl-2-[[2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 175771990
(4S)-5-[(2S,4R)-2-[[2-[[(2S)-1-[(2S,4R)-2-[[2-[(2S)-2-[(2S,4R)-2-[[2-[(2S)-2-[(2S,4R)-2-[[2-[(2S)-2-[(2S,4R)-2-[[2-[[(2S)-1-[(2S,4R)-2-(carboxymethylcarbamoyl)-4-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-4-[[2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 175987555
1-[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
CID 18487755
2-[[1-[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 18742189
(4S)-5-[(2S)-2-[[2-[(2S)-2-[[(2S)-6-amino-1-(carboxymethylamino)-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-4-[[2-[[(2S,4R)-1-[(2S)-2,6-diaminohexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 171663460
1-[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
CID 18486985
2-[[(2S,4R)-4-hydroxy-1-[(2S)-1-[2-[[(2S)-2-[[(2S)-1-[2-[[(2S,4R)-4-hydroxy-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 176730567
2-[[1-[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
CID 18489755

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,4R)-1-[(2S)-1-[2-[[(2S,4R)-1-[(2S)-1-[2-[[(2S,4R)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[(2S,4R)-1-[(2S)-1-[2-[[(2S,4R)-1-[(2S)-1-[2-[[(2S,4R)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetic acid (CID 175853187) is 2-[[(2S,4R)-1-[(2S)-1-[2-[[(2S,4R)-1-[(2S)-1-[2-[[(2S,4R)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S,4R)-1-[(2S)-1-[2-[[(2S,4R)-1-[(2S)-1-[2-[[(2S,4R)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S,4R)-1-[(2S)-1-[2-[[(2S,4R)-1-[(2S)-1-[2-[[(2S,4R)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetic acid is CSCC[C@H](NC(=O)CN)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S,4R)-1-[(2S)-1-[2-[[(2S,4R)-1-[(2S)-1-[2-[[(2S,4R)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetic acid?
The InChIKey is HCNYHVODILURKI-LZYUSPDVSA-N. The full InChI is InChI=1S/C38H58N10O14S/c1-63-9-6-23(43-29(52)13-39)36(60)46-17-20(49)10-26(46)33(57)40-14-30(53)44-7-2-4-24(44)37(61)47-18-21(50)11-27(47)34(58)41-15-31(54)45-8-3-5-25(45)38(62)48-19-22(51)12-28(48)35(59)42-16-32(55)56/h20-28,49-51H,2-19,39H2,1H3,(H,40,57)(H,41,58)(H,42,59)(H,43,52)(H,55,56)/t20-,21-,22-,23+,24+,25+,26+,27+,28+/m1/s1.
What are the key properties of 2-[[(2S,4R)-1-[(2S)-1-[2-[[(2S,4R)-1-[(2S)-1-[2-[[(2S,4R)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetic acid?
2-[[(2S,4R)-1-[(2S)-1-[2-[[(2S,4R)-1-[(2S)-1-[2-[[(2S,4R)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetic acid has a molecular weight of 911.00 g/mol, XLogP of -6.52, 17 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,4R)-1-[(2S)-1-[2-[[(2S,4R)-1-[(2S)-1-[2-[[(2S,4R)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 175853187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).