(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

C28H40N6O7 — CID 10393285

IUPAC(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C28H40N6O7/c1-17(27(39)34-15-7-11-22(34)28(40)41)30-26(38)21(16-18-8-3-2-4-9-18)33-24(36)19(10-5-6-14-29)32-25(37)20-12-13-23(35)31-20/h2-4,8-9,17,19-22H,5-7,10-16,29H2,1H3,(H,30,38)(H,31,35)(H,32,37)(H,33,36)(H,40,41)/t17-,19-,20-,21-,22-/m0/s1
InChIKeyQEQFAJJLASYODH-ZONLJJFTSA-N
MW572.66 g/mol
LogP-0.81
Rot. Bonds14

About (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 10393285) has the molecular formula C28H40N6O7 and a molecular weight of 572.66 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID10393285
Molecular FormulaC28H40N6O7
Molecular Weight572.66 g/mol
Exact Mass572.30
IUPAC Name(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C28H40N6O7/c1-17(27(39)34-15-7-11-22(34)28(40)41)30-26(38)21(16-18-8-3-2-4-9-18)33-24(36)19(10-5-6-14-29)32-25(37)20-12-13-23(35)31-20/h2-4,8-9,17,19-22H,5-7,10-16,29H2,1H3,(H,30,38)(H,31,35)(H,32,37)(H,33,36)(H,40,41)/t17-,19-,20-,21-,22-/m0/s1
InChIKeyQEQFAJJLASYODH-ZONLJJFTSA-N
XLogP-0.81
TPSA200.03 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.66
LogP ≤ 5-0.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid with MolForge

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(2S)-1-((2S)-2-(((1S)-1-carboxy-3-phenylpropyl)amino)propanoyl)pyrrolidine-2-carboxylic acid;dihydrate
CID 6917719
(2S)-1-[(2S)-6-azaniumyl-2-[[(1S)-1-carboxylato-3-phenylpropyl]azaniumyl]hexanoyl]pyrrolidine-2-carboxylate
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gamma-L-Glutamyl-L-phenylalanine
CID 111299
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CID 16132042

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 10393285) is (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is QEQFAJJLASYODH-ZONLJJFTSA-N. The full InChI is InChI=1S/C28H40N6O7/c1-17(27(39)34-15-7-11-22(34)28(40)41)30-26(38)21(16-18-8-3-2-4-9-18)33-24(36)19(10-5-6-14-29)32-25(37)20-12-13-23(35)31-20/h2-4,8-9,17,19-22H,5-7,10-16,29H2,1H3,(H,30,38)(H,31,35)(H,32,37)(H,33,36)(H,40,41)/t17-,19-,20-,21-,22-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 572.66 g/mol, XLogP of -0.81, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10393285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).