(2S)-1-[2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid

C37H53N11O12 — CID 10284293

IUPAC(2S)-1-[2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C37H53N11O12/c1-21(33(55)46-23(11-12-27(39)49)34(56)43-20-32(54)48-14-6-10-26(48)37(59)60)44-29(51)19-41-35(57)24(15-22-7-3-2-4-8-22)45-30(52)18-40-28(50)17-42-36(58)25-9-5-13-47(25)31(53)16-38/h2-4,7-8,21,23-26H,5-6,9-20,38H2,1H3,(H2,39,49)(H,40,50)(H,41,57)(H,42,58)(H,43,56)(H,44,51)(H,45,52)(H,46,55)(H,59,60)/t21-,23-,24-,25-,26-/m0/s1
InChIKeyICEBORTZKFONOQ-GKKOWRRISA-N
MW843.90 g/mol
LogP-5.54
Rot. Bonds22

About (2S)-1-[2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 10284293) has the molecular formula C37H53N11O12 and a molecular weight of 843.90 g/mol. Its IUPAC name is (2S)-1-[2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
PubChem CID10284293
Molecular FormulaC37H53N11O12
Molecular Weight843.90 g/mol
Exact Mass843.39
IUPAC Name(2S)-1-[2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C37H53N11O12/c1-21(33(55)46-23(11-12-27(39)49)34(56)43-20-32(54)48-14-6-10-26(48)37(59)60)44-29(51)19-41-35(57)24(15-22-7-3-2-4-8-22)45-30(52)18-40-28(50)17-42-36(58)25-9-5-13-47(25)31(53)16-38/h2-4,7-8,21,23-26H,5-6,9-20,38H2,1H3,(H2,39,49)(H,40,50)(H,41,57)(H,42,58)(H,43,56)(H,44,51)(H,45,52)(H,46,55)(H,59,60)/t21-,23-,24-,25-,26-/m0/s1
InChIKeyICEBORTZKFONOQ-GKKOWRRISA-N
XLogP-5.54
TPSA350.73 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500843.90
LogP ≤ 5-5.54
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Analyze (2S)-1-[2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(2S)-1-[2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 71360111
(2S)-1-[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 175727770
(2S)-1-(2-aminoacetyl)-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide
CID 71354318
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid
CID 166628218
2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 175725954
(2S)-1-[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 25077859
(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-5-amino-5-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 53262692
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 175956669
2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[2-[[(2S,3R)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 134827686
(2S)-2-[[(2S)-1-[2-[[(2S)-5-amino-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanediamide
CID 10231947
(2S)-6-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 175840842
(2S)-1-acetyl-N-[2-[(2S)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxamide
CID 10127616

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid (CID 10284293) is (2S)-1-[2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid is C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ICEBORTZKFONOQ-GKKOWRRISA-N. The full InChI is InChI=1S/C37H53N11O12/c1-21(33(55)46-23(11-12-27(39)49)34(56)43-20-32(54)48-14-6-10-26(48)37(59)60)44-29(51)19-41-35(57)24(15-22-7-3-2-4-8-22)45-30(52)18-40-28(50)17-42-36(58)25-9-5-13-47(25)31(53)16-38/h2-4,7-8,21,23-26H,5-6,9-20,38H2,1H3,(H2,39,49)(H,40,50)(H,41,57)(H,42,58)(H,43,56)(H,44,51)(H,45,52)(H,46,55)(H,59,60)/t21-,23-,24-,25-,26-/m0/s1.
What are the key properties of (2S)-1-[2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 843.90 g/mol, XLogP of -5.54, 22 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10284293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).