(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-1-[2-[4-oxo-4-[4-(N-propanoylanilino)piperidin-1-yl]butanoyl]hydrazinyl]-3-phenylpropan-2-yl]amino]ethyl]amino]propan-2-yl]propanamide

C41H52N8O8 — CID 23635166

IUPAC(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-1-[2-[4-oxo-4-[4-(N-propanoylanilino)piperidin-1-yl]butanoyl]hydrazinyl]-3-phenylpropan-2-yl]amino]ethyl]amino]propan-2-yl]propanamide
SMILESCCC(=O)N(c1ccccc1)C1CCN(C(=O)CCC(=O)NNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC1
InChIInChI=1S/C41H52N8O8/c1-3-37(53)49(30-12-8-5-9-13-30)31-20-22-48(23-21-31)38(54)19-18-35(51)46-47-41(57)34(25-28-10-6-4-7-11-28)45-36(52)26-43-39(55)27(2)44-40(56)33(42)24-29-14-16-32(50)17-15-29/h4-17,27,31,33-34,50H,3,18-26,42H2,1-2H3,(H,43,55)(H,44,56)(H,45,52)(H,46,51)(H,47,57)/t27-,33+,34+/m1/s1
InChIKeyLNTFQJPSSNUIAA-KUSJRIKGSA-N
MW784.92 g/mol
LogP0.97
Rot. Bonds17

About (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-1-[2-[4-oxo-4-[4-(N-propanoylanilino)piperidin-1-yl]butanoyl]hydrazinyl]-3-phenylpropan-2-yl]amino]ethyl]amino]propan-2-yl]propanamide

(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-1-[2-[4-oxo-4-[4-(N-propanoylanilino)piperidin-1-yl]butanoyl]hydrazinyl]-3-phenylpropan-2-yl]amino]ethyl]amino]propan-2-yl]propanamide (PubChem CID 23635166) has the molecular formula C41H52N8O8 and a molecular weight of 784.92 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-1-[2-[4-oxo-4-[4-(N-propanoylanilino)piperidin-1-yl]butanoyl]hydrazinyl]-3-phenylpropan-2-yl]amino]ethyl]amino]propan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-1-[2-[4-oxo-4-[4-(N-propanoylanilino)piperidin-1-yl]butanoyl]hydrazinyl]-3-phenylpropan-2-yl]amino]ethyl]amino]propan-2-yl]propanamide
PubChem CID23635166
Molecular FormulaC41H52N8O8
Molecular Weight784.92 g/mol
Exact Mass784.39
IUPAC Name(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-1-[2-[4-oxo-4-[4-(N-propanoylanilino)piperidin-1-yl]butanoyl]hydrazinyl]-3-phenylpropan-2-yl]amino]ethyl]amino]propan-2-yl]propanamide
SMILESCCC(=O)N(c1ccccc1)C1CCN(C(=O)CCC(=O)NNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC1
InChIInChI=1S/C41H52N8O8/c1-3-37(53)49(30-12-8-5-9-13-30)31-20-22-48(23-21-31)38(54)19-18-35(51)46-47-41(57)34(25-28-10-6-4-7-11-28)45-36(52)26-43-39(55)27(2)44-40(56)33(42)24-29-14-16-32(50)17-15-29/h4-17,27,31,33-34,50H,3,18-26,42H2,1-2H3,(H,43,55)(H,44,56)(H,45,52)(H,46,51)(H,47,57)/t27-,33+,34+/m1/s1
InChIKeyLNTFQJPSSNUIAA-KUSJRIKGSA-N
XLogP0.97
TPSA232.37 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.92
LogP ≤ 50.97
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-1-[2-[4-oxo-4-[4-(N-propanoylanilino)piperidin-1-yl]butanoyl]hydrazinyl]-3-phenylpropan-2-yl]amino]ethyl]amino]propan-2-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-1-[2-[4-oxo-4-[4-(N-propanoylanilino)piperidin-1-yl]butanoyl]hydrazinyl]-3-phenylpropan-2-yl]amino]ethyl]amino]propan-2-yl]propanamide?
The IUPAC name of (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-1-[2-[4-oxo-4-[4-(N-propanoylanilino)piperidin-1-yl]butanoyl]hydrazinyl]-3-phenylpropan-2-yl]amino]ethyl]amino]propan-2-yl]propanamide (CID 23635166) is (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-1-[2-[4-oxo-4-[4-(N-propanoylanilino)piperidin-1-yl]butanoyl]hydrazinyl]-3-phenylpropan-2-yl]amino]ethyl]amino]propan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-1-[2-[4-oxo-4-[4-(N-propanoylanilino)piperidin-1-yl]butanoyl]hydrazinyl]-3-phenylpropan-2-yl]amino]ethyl]amino]propan-2-yl]propanamide?
The canonical SMILES for (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-1-[2-[4-oxo-4-[4-(N-propanoylanilino)piperidin-1-yl]butanoyl]hydrazinyl]-3-phenylpropan-2-yl]amino]ethyl]amino]propan-2-yl]propanamide is CCC(=O)N(c1ccccc1)C1CCN(C(=O)CCC(=O)NNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC1.
What is the InChIKey of (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-1-[2-[4-oxo-4-[4-(N-propanoylanilino)piperidin-1-yl]butanoyl]hydrazinyl]-3-phenylpropan-2-yl]amino]ethyl]amino]propan-2-yl]propanamide?
The InChIKey is LNTFQJPSSNUIAA-KUSJRIKGSA-N. The full InChI is InChI=1S/C41H52N8O8/c1-3-37(53)49(30-12-8-5-9-13-30)31-20-22-48(23-21-31)38(54)19-18-35(51)46-47-41(57)34(25-28-10-6-4-7-11-28)45-36(52)26-43-39(55)27(2)44-40(56)33(42)24-29-14-16-32(50)17-15-29/h4-17,27,31,33-34,50H,3,18-26,42H2,1-2H3,(H,43,55)(H,44,56)(H,45,52)(H,46,51)(H,47,57)/t27-,33+,34+/m1/s1.
What are the key properties of (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-1-[2-[4-oxo-4-[4-(N-propanoylanilino)piperidin-1-yl]butanoyl]hydrazinyl]-3-phenylpropan-2-yl]amino]ethyl]amino]propan-2-yl]propanamide?
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-1-[2-[4-oxo-4-[4-(N-propanoylanilino)piperidin-1-yl]butanoyl]hydrazinyl]-3-phenylpropan-2-yl]amino]ethyl]amino]propan-2-yl]propanamide has a molecular weight of 784.92 g/mol, XLogP of 0.97, 17 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-1-[2-[4-oxo-4-[4-(N-propanoylanilino)piperidin-1-yl]butanoyl]hydrazinyl]-3-phenylpropan-2-yl]amino]ethyl]amino]propan-2-yl]propanamide is sourced from PubChem (CID 23635166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).