4-[2-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]hydrazinyl]-4-oxo-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]butanamide

C46H56N8O7 — CID 23634921

IUPAC4-[2-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]hydrazinyl]-4-oxo-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]butanamide
SMILESC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C46H56N8O7/c1-32(49-45(60)39(47)29-35-17-19-38(55)20-18-35)44(59)48-31-42(57)50-40(30-34-13-7-3-8-14-34)46(61)52-51-41(56)21-22-43(58)54(36-15-9-4-10-16-36)37-24-27-53(28-25-37)26-23-33-11-5-2-6-12-33/h2-20,32,37,39-40,55H,21-31,47H2,1H3,(H,48,59)(H,49,60)(H,50,57)(H,51,56)(H,52,61)/t32-,39+,40+/m1/s1
InChIKeyIBGXJQBCQGQXFQ-JURIQKAMSA-N
MW833.00 g/mol
LogP2.28
Rot. Bonds19

About 4-[2-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]hydrazinyl]-4-oxo-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]butanamide

4-[2-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]hydrazinyl]-4-oxo-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]butanamide (PubChem CID 23634921) has the molecular formula C46H56N8O7 and a molecular weight of 833.00 g/mol. Its IUPAC name is 4-[2-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]hydrazinyl]-4-oxo-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]butanamide.

Molecular Properties

Compound Name4-[2-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]hydrazinyl]-4-oxo-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]butanamide
PubChem CID23634921
Molecular FormulaC46H56N8O7
Molecular Weight833.00 g/mol
Exact Mass832.43
IUPAC Name4-[2-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]hydrazinyl]-4-oxo-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]butanamide
SMILESC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C46H56N8O7/c1-32(49-45(60)39(47)29-35-17-19-38(55)20-18-35)44(59)48-31-42(57)50-40(30-34-13-7-3-8-14-34)46(61)52-51-41(56)21-22-43(58)54(36-15-9-4-10-16-36)37-24-27-53(28-25-37)26-23-33-11-5-2-6-12-33/h2-20,32,37,39-40,55H,21-31,47H2,1H3,(H,48,59)(H,49,60)(H,50,57)(H,51,56)(H,52,61)/t32-,39+,40+/m1/s1
InChIKeyIBGXJQBCQGQXFQ-JURIQKAMSA-N
XLogP2.28
TPSA215.30 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.00
LogP ≤ 52.28
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]hydrazinyl]-4-oxo-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]butanamide?
The IUPAC name of 4-[2-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]hydrazinyl]-4-oxo-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]butanamide (CID 23634921) is 4-[2-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]hydrazinyl]-4-oxo-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]butanamide.
What is the SMILES notation for 4-[2-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]hydrazinyl]-4-oxo-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]butanamide?
The canonical SMILES for 4-[2-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]hydrazinyl]-4-oxo-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]butanamide is C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1.
What is the InChIKey of 4-[2-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]hydrazinyl]-4-oxo-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]butanamide?
The InChIKey is IBGXJQBCQGQXFQ-JURIQKAMSA-N. The full InChI is InChI=1S/C46H56N8O7/c1-32(49-45(60)39(47)29-35-17-19-38(55)20-18-35)44(59)48-31-42(57)50-40(30-34-13-7-3-8-14-34)46(61)52-51-41(56)21-22-43(58)54(36-15-9-4-10-16-36)37-24-27-53(28-25-37)26-23-33-11-5-2-6-12-33/h2-20,32,37,39-40,55H,21-31,47H2,1H3,(H,48,59)(H,49,60)(H,50,57)(H,51,56)(H,52,61)/t32-,39+,40+/m1/s1.
What are the key properties of 4-[2-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]hydrazinyl]-4-oxo-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]butanamide?
4-[2-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]hydrazinyl]-4-oxo-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]butanamide has a molecular weight of 833.00 g/mol, XLogP of 2.28, 19 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]hydrazinyl]-4-oxo-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]butanamide is sourced from PubChem (CID 23634921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).