(2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide

C39H49ClN6O6 — CID 50925450

IUPAC(2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
SMILESCCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIInChI=1S/C39H49ClN6O6/c1-5-36(49)46(29-9-7-6-8-10-29)30-15-17-45(18-16-30)39(52)34(21-27-11-13-28(40)14-12-27)44-35(48)23-42-37(50)26(4)43-38(51)33(41)22-32-24(2)19-31(47)20-25(32)3/h6-14,19-20,26,30,33-34,47H,5,15-18,21-23,41H2,1-4H3,(H,42,50)(H,43,51)(H,44,48)/t26-,33+,34+/m1/s1
InChIKeyKLGSIEGKQXHQIC-VECIQGBVSA-N
MW733.31 g/mol
LogP3.31
Rot. Bonds14

About (2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide

(2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide (PubChem CID 50925450) has the molecular formula C39H49ClN6O6 and a molecular weight of 733.31 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
PubChem CID50925450
Molecular FormulaC39H49ClN6O6
Molecular Weight733.31 g/mol
Exact Mass732.34
IUPAC Name(2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
SMILESCCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIInChI=1S/C39H49ClN6O6/c1-5-36(49)46(29-9-7-6-8-10-29)30-15-17-45(18-16-30)39(52)34(21-27-11-13-28(40)14-12-27)44-35(48)23-42-37(50)26(4)43-38(51)33(41)22-32-24(2)19-31(47)20-25(32)3/h6-14,19-20,26,30,33-34,47H,5,15-18,21-23,41H2,1-4H3,(H,42,50)(H,43,51)(H,44,48)/t26-,33+,34+/m1/s1
InChIKeyKLGSIEGKQXHQIC-VECIQGBVSA-N
XLogP3.31
TPSA174.17 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500733.31
LogP ≤ 53.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide with MolForge

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Related Compounds

H-Dmt-Tic-Gly-NH-Ph
CID 11016572
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(1R)-1-[({[(2S)-1-oxo-3-phenyl-1-[4-(N-phenylpropanamido)piperidin-1-yl]propan-2-yl]carbamoyl}methyl)carbamoyl]ethyl]propanamide
CID 23635042
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1R)-1-[({[(2S)-1-oxo-3-phenyl-1-[4-(N-phenylpropanamido)piperidin-1-yl]propan-2-yl]carbamoyl}methyl)carbamoyl]ethyl]propanamide
CID 24768397
H-Dmt-Tic-Asp-NH-Ph
CID 25033885
H-Dmt-Tic-D-Asp-NH-Ph
CID 25033945
H-Dmt-Tic-D-Asp-N(Me)-Ph
CID 25033947
H-Dmt-Tic-Gly-N(Me)-Ph
CID 25034012
H-Dmt-Tic-Asp-N(Me)-Ph
CID 25034014
(2S)-2-amino-N-[(4R)-6-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 10320450
H-Dmt-Aba-Gly-NH-Ph
CID 11635818
1-{2-[2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-propionyl]-1,2,3,4-tetrahydro-isoquinolin-3-ylmethyl}-3-phenyl-urea
CID 9890982
(S)-2-amino-3-(4-hydroxy-phenyl)-N-((R)-1-{[((S)-1-{2-[(1-phenethyl-piperidin-4-yl)-phenyl-carbamoyl]-ethylcarbamoyl}-2-phenyl-ethylcarbamoyl)-methyl]-carbamoyl}-ethyl)-propionamide
CID 16046123

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide?
The IUPAC name of (2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide (CID 50925450) is (2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide?
The canonical SMILES for (2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide is CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1.
What is the InChIKey of (2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide?
The InChIKey is KLGSIEGKQXHQIC-VECIQGBVSA-N. The full InChI is InChI=1S/C39H49ClN6O6/c1-5-36(49)46(29-9-7-6-8-10-29)30-15-17-45(18-16-30)39(52)34(21-27-11-13-28(40)14-12-27)44-35(48)23-42-37(50)26(4)43-38(51)33(41)22-32-24(2)19-31(47)20-25(32)3/h6-14,19-20,26,30,33-34,47H,5,15-18,21-23,41H2,1-4H3,(H,42,50)(H,43,51)(H,44,48)/t26-,33+,34+/m1/s1.
What are the key properties of (2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide?
(2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide has a molecular weight of 733.31 g/mol, XLogP of 3.31, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide is sourced from PubChem (CID 50925450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).