(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid

C51H67N11O11 — CID 175742301

IUPAC(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)O
InChIInChI=1S/C51H67N11O11/c1-31(43(65)61-40(30-34-18-9-4-10-19-34)49(71)62-27-13-22-41(62)50(72)73)56-45(67)37(23-24-42(63)64)58-47(69)38(28-32-14-5-2-6-15-32)60-48(70)39(29-33-16-7-3-8-17-33)59-46(68)36(21-12-26-55-51(52)53)57-44(66)35-20-11-25-54-35/h2-10,14-19,31,35-41,54H,11-13,20-30H2,1H3,(H,56,67)(H,57,66)(H,58,69)(H,59,68)(H,60,70)(H,61,65)(H,63,64)(H,72,73)(H4,52,53,55)/t31-,35-,36-,37-,38-,39-,40-,41+/m0/s1
InChIKeyOPISSMOCVGAGKG-ASFXGQTKSA-N
MW1010.16 g/mol
LogP-0.61
Rot. Bonds27

About (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid

(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 175742301) has the molecular formula C51H67N11O11 and a molecular weight of 1010.16 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
PubChem CID175742301
Molecular FormulaC51H67N11O11
Molecular Weight1010.16 g/mol
Exact Mass1009.50
IUPAC Name(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)O
InChIInChI=1S/C51H67N11O11/c1-31(43(65)61-40(30-34-18-9-4-10-19-34)49(71)62-27-13-22-41(62)50(72)73)56-45(67)37(23-24-42(63)64)58-47(69)38(28-32-14-5-2-6-15-32)60-48(70)39(29-33-16-7-3-8-17-33)59-46(68)36(21-12-26-55-51(52)53)57-44(66)35-20-11-25-54-35/h2-10,14-19,31,35-41,54H,11-13,20-30H2,1H3,(H,56,67)(H,57,66)(H,58,69)(H,59,68)(H,60,70)(H,61,65)(H,63,64)(H,72,73)(H4,52,53,55)/t31-,35-,36-,37-,38-,39-,40-,41+/m0/s1
InChIKeyOPISSMOCVGAGKG-ASFXGQTKSA-N
XLogP-0.61
TPSA345.94 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds27
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001010.16
LogP ≤ 5-0.61
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 175742361
(2S)-1-[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid
CID 11722061
(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 11686428
(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 11571491
(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
CID 11642788
(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]propanoic acid
CID 163203535
(2S)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 10305021
(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
CID 10418042
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
CID 102171695
(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-5-oxo-2-[[(2S)-1-[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 11854285
1-[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 18223665
1-[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18485411

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid (CID 175742301) is (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid is C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)O.
What is the InChIKey of (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is OPISSMOCVGAGKG-ASFXGQTKSA-N. The full InChI is InChI=1S/C51H67N11O11/c1-31(43(65)61-40(30-34-18-9-4-10-19-34)49(71)62-27-13-22-41(62)50(72)73)56-45(67)37(23-24-42(63)64)58-47(69)38(28-32-14-5-2-6-15-32)60-48(70)39(29-33-16-7-3-8-17-33)59-46(68)36(21-12-26-55-51(52)53)57-44(66)35-20-11-25-54-35/h2-10,14-19,31,35-41,54H,11-13,20-30H2,1H3,(H,56,67)(H,57,66)(H,58,69)(H,59,68)(H,60,70)(H,61,65)(H,63,64)(H,72,73)(H4,52,53,55)/t31-,35-,36-,37-,38-,39-,40-,41+/m0/s1.
What are the key properties of (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 1010.16 g/mol, XLogP of -0.61, 27 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 175742301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).