(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

C50H66N12O10 — CID 175742361

IUPAC(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
SMILESC[C@H](NC(=O)[C@H](CC(N)=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/C50H66N12O10/c1-30(42(64)61-39(28-33-18-9-4-10-19-33)48(70)62-25-13-22-40(62)49(71)72)56-45(67)38(29-41(51)63)60-47(69)37(27-32-16-7-3-8-17-32)59-46(68)36(26-31-14-5-2-6-15-31)58-44(66)35(21-12-24-55-50(52)53)57-43(65)34-20-11-23-54-34/h2-10,14-19,30,34-40,54H,11-13,20-29H2,1H3,(H2,51,63)(H,56,67)(H,57,65)(H,58,66)(H,59,68)(H,60,69)(H,61,64)(H,71,72)(H4,52,53,55)/t30-,34-,35-,36+,37-,38-,39-,40+/m0/s1
InChIKeyDXCUAOBXTAQMQC-WGTOXYBKSA-N
MW995.15 g/mol
LogP-1.60
Rot. Bonds26

About (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

(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 (PubChem CID 175742361) has the molecular formula C50H66N12O10 and a molecular weight of 995.15 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID175742361
Molecular FormulaC50H66N12O10
Molecular Weight995.15 g/mol
Exact Mass994.50
IUPAC Name(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
SMILESC[C@H](NC(=O)[C@H](CC(N)=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/C50H66N12O10/c1-30(42(64)61-39(28-33-18-9-4-10-19-33)48(70)62-25-13-22-40(62)49(71)72)56-45(67)38(29-41(51)63)60-47(69)37(27-32-16-7-3-8-17-32)59-46(68)36(26-31-14-5-2-6-15-31)58-44(66)35(21-12-24-55-50(52)53)57-43(65)34-20-11-23-54-34/h2-10,14-19,30,34-40,54H,11-13,20-29H2,1H3,(H2,51,63)(H,56,67)(H,57,65)(H,58,66)(H,59,68)(H,60,69)(H,61,64)(H,71,72)(H4,52,53,55)/t30-,34-,35-,36+,37-,38-,39-,40+/m0/s1
InChIKeyDXCUAOBXTAQMQC-WGTOXYBKSA-N
XLogP-1.60
TPSA351.73 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500995.15
LogP ≤ 5-1.60
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-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 with MolForge

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Related Compounds

(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
(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)-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)-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)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 10581204
(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
N-[1-[[1-[[1-[[1-[2-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]butanediamide
CID 85112407
1-[2-[[4-amino-2-[[5-(diaminomethylideneamino)-2-[[2-[[2-[[2-[[5-(diaminomethylideneamino)-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 18541681
(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)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 10326430
(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
4-[2-[[4-amino-1-[[1-[[1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[2-[(2-amino-3-hydroxypropanoyl)amino]propanoylamino]-4-oxobutanoic acid
CID 73128195

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](NC(=O)[C@H](CC(N)=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-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?
The InChIKey is DXCUAOBXTAQMQC-WGTOXYBKSA-N. The full InChI is InChI=1S/C50H66N12O10/c1-30(42(64)61-39(28-33-18-9-4-10-19-33)48(70)62-25-13-22-40(62)49(71)72)56-45(67)38(29-41(51)63)60-47(69)37(27-32-16-7-3-8-17-32)59-46(68)36(26-31-14-5-2-6-15-31)58-44(66)35(21-12-24-55-50(52)53)57-43(65)34-20-11-23-54-34/h2-10,14-19,30,34-40,54H,11-13,20-29H2,1H3,(H2,51,63)(H,56,67)(H,57,65)(H,58,66)(H,59,68)(H,60,69)(H,61,64)(H,71,72)(H4,52,53,55)/t30-,34-,35-,36+,37-,38-,39-,40+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 995.15 g/mol, XLogP of -1.60, 26 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-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 is sourced from PubChem (CID 175742361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).