2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetic acid

C23H33N5O6 — CID 122398029

IUPAC2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetic acid
SMILESCC(C)[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)O
InChIInChI=1S/C23H33N5O6/c1-14(2)20(22(33)26-13-19(30)31)27-18(29)12-25-21(32)17-9-6-10-28(17)23(34)16(24)11-15-7-4-3-5-8-15/h3-5,7-8,14,16-17,20H,6,9-13,24H2,1-2H3,(H,25,32)(H,26,33)(H,27,29)(H,30,31)/t16-,17-,20-/m0/s1
InChIKeyJVGSSAZGVHXLTB-ZWOKBUDYSA-N
MW475.55 g/mol
LogP-0.99
Rot. Bonds11

About 2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetic acid

2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetic acid (PubChem CID 122398029) has the molecular formula C23H33N5O6 and a molecular weight of 475.55 g/mol. Its IUPAC name is 2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetic acid
PubChem CID122398029
Molecular FormulaC23H33N5O6
Molecular Weight475.55 g/mol
Exact Mass475.24
IUPAC Name2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetic acid
SMILESCC(C)[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)O
InChIInChI=1S/C23H33N5O6/c1-14(2)20(22(33)26-13-19(30)31)27-18(29)12-25-21(32)17-9-6-10-28(17)23(34)16(24)11-15-7-4-3-5-8-15/h3-5,7-8,14,16-17,20H,6,9-13,24H2,1-2H3,(H,25,32)(H,26,33)(H,27,29)(H,30,31)/t16-,17-,20-/m0/s1
InChIKeyJVGSSAZGVHXLTB-ZWOKBUDYSA-N
XLogP-0.99
TPSA170.93 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 5-0.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetic acid with MolForge

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Related Compounds

2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 18223326
2-[[2-[[2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 19867878
(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
CID 91974285
2-[[1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 18232113
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 18238397
2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 18300203
2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 175746831
2-[[(2S,3S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 101387541
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 18238284
2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 175723949
1-[(2S)-2-amino-3-phenylpropanoyl]-N-methylpyrrolidine-2-carboxamide
CID 61164772
2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid;bis(2,2,2-trifluoroacetic acid)
CID 175958805

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetic acid (CID 122398029) is 2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetic acid is CC(C)[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetic acid?
The InChIKey is JVGSSAZGVHXLTB-ZWOKBUDYSA-N. The full InChI is InChI=1S/C23H33N5O6/c1-14(2)20(22(33)26-13-19(30)31)27-18(29)12-25-21(32)17-9-6-10-28(17)23(34)16(24)11-15-7-4-3-5-8-15/h3-5,7-8,14,16-17,20H,6,9-13,24H2,1-2H3,(H,25,32)(H,26,33)(H,27,29)(H,30,31)/t16-,17-,20-/m0/s1.
What are the key properties of 2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetic acid?
2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetic acid has a molecular weight of 475.55 g/mol, XLogP of -0.99, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetic acid is sourced from PubChem (CID 122398029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).