(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

C36H49N7O12 — CID 11686428

IUPAC(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
SMILESC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C36H49N7O12/c1-20(38-33(51)24(19-29(46)47)40-31(49)22-10-5-15-37-22)30(48)39-23(13-14-28(44)45)32(50)41-25(18-21-8-3-2-4-9-21)34(52)42-16-6-11-26(42)35(53)43-17-7-12-27(43)36(54)55/h2-4,8-9,20,22-27,37H,5-7,10-19H2,1H3,(H,38,51)(H,39,48)(H,40,49)(H,41,50)(H,44,45)(H,46,47)(H,54,55)/t20-,22-,23-,24-,25-,26-,27-/m0/s1
InChIKeyPFUVETWSVKQUSK-QFRXHQPMSA-N
MW771.82 g/mol
LogP-1.65
Rot. Bonds18

About (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

(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 (PubChem CID 11686428) has the molecular formula C36H49N7O12 and a molecular weight of 771.82 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11686428
Molecular FormulaC36H49N7O12
Molecular Weight771.82 g/mol
Exact Mass771.34
IUPAC Name(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
SMILESC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C36H49N7O12/c1-20(38-33(51)24(19-29(46)47)40-31(49)22-10-5-15-37-22)30(48)39-23(13-14-28(44)45)32(50)41-25(18-21-8-3-2-4-9-21)34(52)42-16-6-11-26(42)35(53)43-17-7-12-27(43)36(54)55/h2-4,8-9,20,22-27,37H,5-7,10-19H2,1H3,(H,38,51)(H,39,48)(H,40,49)(H,41,50)(H,44,45)(H,46,47)(H,54,55)/t20-,22-,23-,24-,25-,26-,27-/m0/s1
InChIKeyPFUVETWSVKQUSK-QFRXHQPMSA-N
XLogP-1.65
TPSA280.95 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.82
LogP ≤ 5-1.65
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
1-[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 18223665
(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)-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)-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
(4S)-5-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 10118825
(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-3-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanedioic acid
CID 175810426
(4S)-5-[[(2S)-1-[(2S)-2-[[(2S,3R)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxyethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxo-4-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 10129731
(2S)-1-[(2S)-1-[(2S)-2-[[(3S)-3-amino-4-phenylbutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;(3S)-3-[[(2S)-1-[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid;(2S)-1-[(2S)-3-phenyl-2-[[(3S)-4-phenyl-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid;(2S)-3-phenyl-2-[[(3S)-4-phenyl-3-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoic acid;(3S)-4-phenyl-3-[[(2S)-3-phenyl-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoic acid
CID 159805989
(2R)-1-[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 175742239

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (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?
The InChIKey is PFUVETWSVKQUSK-QFRXHQPMSA-N. The full InChI is InChI=1S/C36H49N7O12/c1-20(38-33(51)24(19-29(46)47)40-31(49)22-10-5-15-37-22)30(48)39-23(13-14-28(44)45)32(50)41-25(18-21-8-3-2-4-9-21)34(52)42-16-6-11-26(42)35(53)43-17-7-12-27(43)36(54)55/h2-4,8-9,20,22-27,37H,5-7,10-19H2,1H3,(H,38,51)(H,39,48)(H,40,49)(H,41,50)(H,44,45)(H,46,47)(H,54,55)/t20-,22-,23-,24-,25-,26-,27-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 771.82 g/mol, XLogP of -1.65, 18 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11686428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).