(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

C39H56N8O9 — CID 51035876

IUPAC(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C39H56N8O9/c1-24(2)20-27(43-32(48)22-41-34(50)28-12-6-17-45(28)36(52)26(40)21-25-10-4-3-5-11-25)37(53)46-18-7-13-29(46)35(51)42-23-33(49)44-16-8-14-30(44)38(54)47-19-9-15-31(47)39(55)56/h3-5,10-11,24,26-31H,6-9,12-23,40H2,1-2H3,(H,41,50)(H,42,51)(H,43,48)(H,55,56)/t26-,27-,28-,29-,30-,31-/m0/s1
InChIKeyLVVBFRMEECEEMN-HPMAGDRPSA-N
MW780.92 g/mol
LogP-0.63
Rot. Bonds15

About (2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 51035876) has the molecular formula C39H56N8O9 and a molecular weight of 780.92 g/mol. Its IUPAC name is (2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID51035876
Molecular FormulaC39H56N8O9
Molecular Weight780.92 g/mol
Exact Mass780.42
IUPAC Name(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C39H56N8O9/c1-24(2)20-27(43-32(48)22-41-34(50)28-12-6-17-45(28)36(52)26(40)21-25-10-4-3-5-11-25)37(53)46-18-7-13-29(46)35(51)42-23-33(49)44-16-8-14-30(44)38(54)47-19-9-15-31(47)39(55)56/h3-5,10-11,24,26-31H,6-9,12-23,40H2,1-2H3,(H,41,50)(H,42,51)(H,43,48)(H,55,56)/t26-,27-,28-,29-,30-,31-/m0/s1
InChIKeyLVVBFRMEECEEMN-HPMAGDRPSA-N
XLogP-0.63
TPSA231.86 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500780.92
LogP ≤ 5-0.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 71548717
2-[[1-[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 18300229
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 10388879
1-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18299751
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 18238284
2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 122398029
(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 24864843
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2R)-2-amino-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 175903845
2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 155104123
(2S)-1-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-1-[(2S)-4-methyl-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 14420855
(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 175967946
2-[[1-[3-hydroxy-2-[[2-[[2-[[1-[1-[2-(methylamino)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 85131494

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid (CID 51035876) is (2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid is CC(C)C[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is LVVBFRMEECEEMN-HPMAGDRPSA-N. The full InChI is InChI=1S/C39H56N8O9/c1-24(2)20-27(43-32(48)22-41-34(50)28-12-6-17-45(28)36(52)26(40)21-25-10-4-3-5-11-25)37(53)46-18-7-13-29(46)35(51)42-23-33(49)44-16-8-14-30(44)38(54)47-19-9-15-31(47)39(55)56/h3-5,10-11,24,26-31H,6-9,12-23,40H2,1-2H3,(H,41,50)(H,42,51)(H,43,48)(H,55,56)/t26-,27-,28-,29-,30-,31-/m0/s1.
What are the key properties of (2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 780.92 g/mol, XLogP of -0.63, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 51035876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).