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

C37H46ClN5O5 — CID 50994529

IUPAC(2S)-2-amino-N-[(2R)-1-[[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]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)[C@@H](C)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIInChI=1S/C37H46ClN5O5/c1-5-34(45)43(28-9-7-6-8-10-28)29-15-17-42(18-16-29)37(48)33(21-26-11-13-27(38)14-12-26)41-35(46)25(4)40-36(47)32(39)22-31-23(2)19-30(44)20-24(31)3/h6-14,19-20,25,29,32-33,44H,5,15-18,21-22,39H2,1-4H3,(H,40,47)(H,41,46)/t25-,32+,33+/m1/s1
InChIKeyBUGZBENJTIQSLX-NRMCGMLCSA-N
MW676.26 g/mol
LogP4.20
Rot. Bonds12

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

(2S)-2-amino-N-[(2R)-1-[[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide (PubChem CID 50994529) has the molecular formula C37H46ClN5O5 and a molecular weight of 676.26 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2R)-1-[[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2R)-1-[[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
PubChem CID50994529
Molecular FormulaC37H46ClN5O5
Molecular Weight676.26 g/mol
Exact Mass675.32
IUPAC Name(2S)-2-amino-N-[(2R)-1-[[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]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)[C@@H](C)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIInChI=1S/C37H46ClN5O5/c1-5-34(45)43(28-9-7-6-8-10-28)29-15-17-42(18-16-29)37(48)33(21-26-11-13-27(38)14-12-26)41-35(46)25(4)40-36(47)32(39)22-31-23(2)19-30(44)20-24(31)3/h6-14,19-20,25,29,32-33,44H,5,15-18,21-22,39H2,1-4H3,(H,40,47)(H,41,46)/t25-,32+,33+/m1/s1
InChIKeyBUGZBENJTIQSLX-NRMCGMLCSA-N
XLogP4.20
TPSA145.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.26
LogP ≤ 54.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2R)-1-[[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide?
The IUPAC name of (2S)-2-amino-N-[(2R)-1-[[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide (CID 50994529) is (2S)-2-amino-N-[(2R)-1-[[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2R)-1-[[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide?
The canonical SMILES for (2S)-2-amino-N-[(2R)-1-[[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]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)[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-[[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide?
The InChIKey is BUGZBENJTIQSLX-NRMCGMLCSA-N. The full InChI is InChI=1S/C37H46ClN5O5/c1-5-34(45)43(28-9-7-6-8-10-28)29-15-17-42(18-16-29)37(48)33(21-26-11-13-27(38)14-12-26)41-35(46)25(4)40-36(47)32(39)22-31-23(2)19-30(44)20-24(31)3/h6-14,19-20,25,29,32-33,44H,5,15-18,21-22,39H2,1-4H3,(H,40,47)(H,41,46)/t25-,32+,33+/m1/s1.
What are the key properties of (2S)-2-amino-N-[(2R)-1-[[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide?
(2S)-2-amino-N-[(2R)-1-[[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide has a molecular weight of 676.26 g/mol, XLogP of 4.20, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2R)-1-[[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide is sourced from PubChem (CID 50994529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).