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

C38H58N10O13S — CID 175853167

IUPAC2-[[(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
SMILESCSCC[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CN)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1C[C@H](O)C[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)O
InChIInChI=1S/C38H58N10O13S/c1-62-12-8-23(43-29(51)16-40-33(56)25-6-3-10-45(25)37(60)27-13-21(49)19-47(27)30(52)15-39)36(59)44-9-2-5-24(44)34(57)41-17-31(53)48-20-22(50)14-28(48)38(61)46-11-4-7-26(46)35(58)42-18-32(54)55/h21-28,49-50H,2-20,39H2,1H3,(H,40,56)(H,41,57)(H,42,58)(H,43,51)(H,54,55)/t21-,22-,23+,24+,25+,26+,27+,28+/m1/s1
InChIKeyMRHCLDBNNONHLU-BFJMQLQVSA-N
MW895.01 g/mol
LogP-5.49
Rot. Bonds17

About 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

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 (PubChem CID 175853167) has the molecular formula C38H58N10O13S and a molecular weight of 895.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID175853167
Molecular FormulaC38H58N10O13S
Molecular Weight895.01 g/mol
Exact Mass894.39
IUPAC Name2-[[(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
SMILESCSCC[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CN)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1C[C@H](O)C[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)O
InChIInChI=1S/C38H58N10O13S/c1-62-12-8-23(43-29(51)16-40-33(56)25-6-3-10-45(25)37(60)27-13-21(49)19-47(27)30(52)15-39)36(59)44-9-2-5-24(44)34(57)41-17-31(53)48-20-22(50)14-28(48)38(61)46-11-4-7-26(46)35(58)42-18-32(54)55/h21-28,49-50H,2-20,39H2,1H3,(H,40,56)(H,41,57)(H,42,58)(H,43,51)(H,54,55)/t21-,22-,23+,24+,25+,26+,27+,28+/m1/s1
InChIKeyMRHCLDBNNONHLU-BFJMQLQVSA-N
XLogP-5.49
TPSA321.73 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500895.01
LogP ≤ 5-5.49
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Analyze 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 with MolForge

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Related Compounds

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
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
2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2R)-2-[[2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoyl]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]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 175999450
1-[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
CID 18487755
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-[[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
2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-6-amino-2-[[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]amino]hexanoyl]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]acetic acid
CID 175974245
(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
2-[[1-[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
CID 18489755
2-[[(2S,4R)-1-(2-aminoacetyl)-4-hydroxypyrrolidine-2-carbonyl]amino]acetic acid
CID 175724370

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CSCC[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CN)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1C[C@H](O)C[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)O.
What is the InChIKey of 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?
The InChIKey is MRHCLDBNNONHLU-BFJMQLQVSA-N. The full InChI is InChI=1S/C38H58N10O13S/c1-62-12-8-23(43-29(51)16-40-33(56)25-6-3-10-45(25)37(60)27-13-21(49)19-47(27)30(52)15-39)36(59)44-9-2-5-24(44)34(57)41-17-31(53)48-20-22(50)14-28(48)38(61)46-11-4-7-26(46)35(58)42-18-32(54)55/h21-28,49-50H,2-20,39H2,1H3,(H,40,56)(H,41,57)(H,42,58)(H,43,51)(H,54,55)/t21-,22-,23+,24+,25+,26+,27+,28+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 895.01 g/mol, XLogP of -5.49, 17 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175853167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).