(2S)-2-[[(2R)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(2,6-dimethylphenyl)propanoyl]amino]-4-methylpentanoic acid

C32H45N5O7 — CID 10393974

IUPAC(2S)-2-[[(2R)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(2,6-dimethylphenyl)propanoyl]amino]-4-methylpentanoic acid
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)NCC(=O)NCC(=O)N[C@H](Cc1c(C)cccc1C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C32H45N5O7/c1-17(2)10-27(32(43)44)37-31(42)26(14-24-18(3)8-7-9-19(24)4)36-29(40)16-34-28(39)15-35-30(41)25(33)13-23-20(5)11-22(38)12-21(23)6/h7-9,11-12,17,25-27,38H,10,13-16,33H2,1-6H3,(H,34,39)(H,35,41)(H,36,40)(H,37,42)(H,43,44)/t25-,26+,27-/m0/s1
InChIKeyOLHDSEHCXLLTLE-VJGNERBWSA-N
MW611.74 g/mol
LogP1.07
Rot. Bonds15

About (2S)-2-[[(2R)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(2,6-dimethylphenyl)propanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2R)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(2,6-dimethylphenyl)propanoyl]amino]-4-methylpentanoic acid (PubChem CID 10393974) has the molecular formula C32H45N5O7 and a molecular weight of 611.74 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(2,6-dimethylphenyl)propanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(2,6-dimethylphenyl)propanoyl]amino]-4-methylpentanoic acid
PubChem CID10393974
Molecular FormulaC32H45N5O7
Molecular Weight611.74 g/mol
Exact Mass611.33
IUPAC Name(2S)-2-[[(2R)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(2,6-dimethylphenyl)propanoyl]amino]-4-methylpentanoic acid
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)NCC(=O)NCC(=O)N[C@H](Cc1c(C)cccc1C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C32H45N5O7/c1-17(2)10-27(32(43)44)37-31(42)26(14-24-18(3)8-7-9-19(24)4)36-29(40)16-34-28(39)15-35-30(41)25(33)13-23-20(5)11-22(38)12-21(23)6/h7-9,11-12,17,25-27,38H,10,13-16,33H2,1-6H3,(H,34,39)(H,35,41)(H,36,40)(H,37,42)(H,43,44)/t25-,26+,27-/m0/s1
InChIKeyOLHDSEHCXLLTLE-VJGNERBWSA-N
XLogP1.07
TPSA199.95 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.74
LogP ≤ 51.07
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[(2R)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(2,6-dimethylphenyl)propanoyl]amino]-4-methylpentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(2,6-dimethylphenyl)propanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2R)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(2,6-dimethylphenyl)propanoyl]amino]-4-methylpentanoic acid (CID 10393974) is (2S)-2-[[(2R)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(2,6-dimethylphenyl)propanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(2,6-dimethylphenyl)propanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(2,6-dimethylphenyl)propanoyl]amino]-4-methylpentanoic acid is Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCC(=O)NCC(=O)N[C@H](Cc1c(C)cccc1C)C(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(2,6-dimethylphenyl)propanoyl]amino]-4-methylpentanoic acid?
The InChIKey is OLHDSEHCXLLTLE-VJGNERBWSA-N. The full InChI is InChI=1S/C32H45N5O7/c1-17(2)10-27(32(43)44)37-31(42)26(14-24-18(3)8-7-9-19(24)4)36-29(40)16-34-28(39)15-35-30(41)25(33)13-23-20(5)11-22(38)12-21(23)6/h7-9,11-12,17,25-27,38H,10,13-16,33H2,1-6H3,(H,34,39)(H,35,41)(H,36,40)(H,37,42)(H,43,44)/t25-,26+,27-/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(2,6-dimethylphenyl)propanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2R)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(2,6-dimethylphenyl)propanoyl]amino]-4-methylpentanoic acid has a molecular weight of 611.74 g/mol, XLogP of 1.07, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(2,6-dimethylphenyl)propanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 10393974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).