(2S)-2-(3,4-dimethoxyphenyl)-3-[[(2S)-2-[[2-[4-[(2-fluorophenyl)carbamoylamino]phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid

C32H37FN4O7 — CID 70100423

IUPAC(2S)-2-(3,4-dimethoxyphenyl)-3-[[(2S)-2-[[2-[4-[(2-fluorophenyl)carbamoylamino]phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid
SMILESCOc1ccc([C@@H](CNC(=O)[C@H](CC(C)C)NC(=O)Cc2ccc(NC(=O)Nc3ccccc3F)cc2)C(=O)O)cc1OC
InChIInChI=1S/C32H37FN4O7/c1-19(2)15-26(30(39)34-18-23(31(40)41)21-11-14-27(43-3)28(17-21)44-4)36-29(38)16-20-9-12-22(13-10-20)35-32(42)37-25-8-6-5-7-24(25)33/h5-14,17,19,23,26H,15-16,18H2,1-4H3,(H,34,39)(H,36,38)(H,40,41)(H2,35,37,42)/t23-,26+/m1/s1
InChIKeyHLXTXJJEEPRGQI-BVAGGSTKSA-N
MW608.67 g/mol
LogP4.54
Rot. Bonds14

About (2S)-2-(3,4-dimethoxyphenyl)-3-[[(2S)-2-[[2-[4-[(2-fluorophenyl)carbamoylamino]phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid

(2S)-2-(3,4-dimethoxyphenyl)-3-[[(2S)-2-[[2-[4-[(2-fluorophenyl)carbamoylamino]phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid (PubChem CID 70100423) has the molecular formula C32H37FN4O7 and a molecular weight of 608.67 g/mol. Its IUPAC name is (2S)-2-(3,4-dimethoxyphenyl)-3-[[(2S)-2-[[2-[4-[(2-fluorophenyl)carbamoylamino]phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(3,4-dimethoxyphenyl)-3-[[(2S)-2-[[2-[4-[(2-fluorophenyl)carbamoylamino]phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid
PubChem CID70100423
Molecular FormulaC32H37FN4O7
Molecular Weight608.67 g/mol
Exact Mass608.26
IUPAC Name(2S)-2-(3,4-dimethoxyphenyl)-3-[[(2S)-2-[[2-[4-[(2-fluorophenyl)carbamoylamino]phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid
SMILESCOc1ccc([C@@H](CNC(=O)[C@H](CC(C)C)NC(=O)Cc2ccc(NC(=O)Nc3ccccc3F)cc2)C(=O)O)cc1OC
InChIInChI=1S/C32H37FN4O7/c1-19(2)15-26(30(39)34-18-23(31(40)41)21-11-14-27(43-3)28(17-21)44-4)36-29(38)16-20-9-12-22(13-10-20)35-32(42)37-25-8-6-5-7-24(25)33/h5-14,17,19,23,26H,15-16,18H2,1-4H3,(H,34,39)(H,36,38)(H,40,41)(H2,35,37,42)/t23-,26+/m1/s1
InChIKeyHLXTXJJEEPRGQI-BVAGGSTKSA-N
XLogP4.54
TPSA155.09 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.67
LogP ≤ 54.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S)-2-(3,4-dimethoxyphenyl)-3-[[(2S)-2-[[2-[4-[(2-fluorophenyl)carbamoylamino]phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid with MolForge

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Related Compounds

(2R)-2-amino-4-[[4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]butanoic acid
CID 71192697
1-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-3-(2-fluorophenyl)urea
CID 142737415
4-[[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]methyl]benzoic acid
CID 10165378
(2S)-2-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[[2-[4-(but-3-enoylamino)phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 70102084
1-(4-butan-2-ylphenyl)-3-(2-fluorophenyl)urea
CID 17398492
(3S)-3-(4-methoxyphenyl)-3-[[(2S)-4-methyl-2-[[2-[4-(pyridin-2-ylcarbamoylamino)phenyl]acetyl]amino]pentanoyl]amino]propanoic acid
CID 70101606
(3S)-3-(3,4-dimethoxyphenyl)-3-[[2-methyl-4-oxo-4-[4-(phenylcarbamoylamino)anilino]butanoyl]amino]propanoic acid;ethane
CID 162177214
3-[4-(2-carboxyethyl)phenyl]-2-[[2-[[2-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 70124721
3-[3-[1-[[2-[4-[(2-fluorophenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,2,4-oxadiazol-5-yl]propanoic acid
CID 18313931
3-(3,4-dimethoxyphenyl)-3-[[2-hydroxy-4-[4-[(2-methylphenyl)carbamoylamino]anilino]-4-oxobutanoyl]amino]propanoic acid
CID 22316508
(2R)-2-[[2-(2-fluorophenyl)acetyl]amino]-4-methylpentanoic acid
CID 30115441
(3S)-3-(3,4-dimethoxyphenyl)-3-[[4-methyl-2-[2-[N-methyl-4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]pentanoyl]amino]propanoic acid
CID 58599270

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dimethoxyphenyl)-3-[[(2S)-2-[[2-[4-[(2-fluorophenyl)carbamoylamino]phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-(3,4-dimethoxyphenyl)-3-[[(2S)-2-[[2-[4-[(2-fluorophenyl)carbamoylamino]phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid (CID 70100423) is (2S)-2-(3,4-dimethoxyphenyl)-3-[[(2S)-2-[[2-[4-[(2-fluorophenyl)carbamoylamino]phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-(3,4-dimethoxyphenyl)-3-[[(2S)-2-[[2-[4-[(2-fluorophenyl)carbamoylamino]phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-(3,4-dimethoxyphenyl)-3-[[(2S)-2-[[2-[4-[(2-fluorophenyl)carbamoylamino]phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid is COc1ccc([C@@H](CNC(=O)[C@H](CC(C)C)NC(=O)Cc2ccc(NC(=O)Nc3ccccc3F)cc2)C(=O)O)cc1OC.
What is the InChIKey of (2S)-2-(3,4-dimethoxyphenyl)-3-[[(2S)-2-[[2-[4-[(2-fluorophenyl)carbamoylamino]phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid?
The InChIKey is HLXTXJJEEPRGQI-BVAGGSTKSA-N. The full InChI is InChI=1S/C32H37FN4O7/c1-19(2)15-26(30(39)34-18-23(31(40)41)21-11-14-27(43-3)28(17-21)44-4)36-29(38)16-20-9-12-22(13-10-20)35-32(42)37-25-8-6-5-7-24(25)33/h5-14,17,19,23,26H,15-16,18H2,1-4H3,(H,34,39)(H,36,38)(H,40,41)(H2,35,37,42)/t23-,26+/m1/s1.
What are the key properties of (2S)-2-(3,4-dimethoxyphenyl)-3-[[(2S)-2-[[2-[4-[(2-fluorophenyl)carbamoylamino]phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid?
(2S)-2-(3,4-dimethoxyphenyl)-3-[[(2S)-2-[[2-[4-[(2-fluorophenyl)carbamoylamino]phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid has a molecular weight of 608.67 g/mol, XLogP of 4.54, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dimethoxyphenyl)-3-[[(2S)-2-[[2-[4-[(2-fluorophenyl)carbamoylamino]phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid is sourced from PubChem (CID 70100423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).