(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-1-[[3-oxo-3-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)propyl]amino]-3-phenylpropan-2-yl]amino]ethyl]amino]propan-2-yl]propanamide;hydrochloride

C45H56ClN7O6 — CID 73345883

IUPAC(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-1-[[3-oxo-3-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)propyl]amino]-3-phenylpropan-2-yl]amino]ethyl]amino]propan-2-yl]propanamide;hydrochloride
SMILESC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1.Cl
InChIInChI=1S/C45H55N7O6.ClH/c1-32(49-44(57)39(46)29-35-17-19-38(53)20-18-35)43(56)48-31-41(54)50-40(30-34-13-7-3-8-14-34)45(58)47-25-21-42(55)52(36-15-9-4-10-16-36)37-23-27-51(28-24-37)26-22-33-11-5-2-6-12-33;/h2-20,32,37,39-40,53H,21-31,46H2,1H3,(H,47,58)(H,48,56)(H,49,57)(H,50,54);1H/t32-,39+,40+;/m1./s1
InChIKeyNBIFFUUTIJLCTP-LJSWWFPMSA-N
MW826.44 g/mol
LogP3.28
Rot. Bonds19

About (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-1-[[3-oxo-3-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)propyl]amino]-3-phenylpropan-2-yl]amino]ethyl]amino]propan-2-yl]propanamide;hydrochloride

(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-1-[[3-oxo-3-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)propyl]amino]-3-phenylpropan-2-yl]amino]ethyl]amino]propan-2-yl]propanamide;hydrochloride (PubChem CID 73345883) has the molecular formula C45H56ClN7O6 and a molecular weight of 826.44 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-1-[[3-oxo-3-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)propyl]amino]-3-phenylpropan-2-yl]amino]ethyl]amino]propan-2-yl]propanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-1-[[3-oxo-3-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)propyl]amino]-3-phenylpropan-2-yl]amino]ethyl]amino]propan-2-yl]propanamide;hydrochloride
PubChem CID73345883
Molecular FormulaC45H56ClN7O6
Molecular Weight826.44 g/mol
Exact Mass825.40
IUPAC Name(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-1-[[3-oxo-3-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)propyl]amino]-3-phenylpropan-2-yl]amino]ethyl]amino]propan-2-yl]propanamide;hydrochloride
SMILESC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1.Cl
InChIInChI=1S/C45H55N7O6.ClH/c1-32(49-44(57)39(46)29-35-17-19-38(53)20-18-35)43(56)48-31-41(54)50-40(30-34-13-7-3-8-14-34)45(58)47-25-21-42(55)52(36-15-9-4-10-16-36)37-23-27-51(28-24-37)26-22-33-11-5-2-6-12-33;/h2-20,32,37,39-40,53H,21-31,46H2,1H3,(H,47,58)(H,48,56)(H,49,57)(H,50,54);1H/t32-,39+,40+;/m1./s1
InChIKeyNBIFFUUTIJLCTP-LJSWWFPMSA-N
XLogP3.28
TPSA186.20 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.44
LogP ≤ 53.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-1-[[3-oxo-3-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)propyl]amino]-3-phenylpropan-2-yl]amino]ethyl]amino]propan-2-yl]propanamide;hydrochloride 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
Cycloaspeptide A
CID 11296670
H-Dmt-Aba-Gly-NH-Ph
CID 11635818
(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]acetamido}-3-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 23635163
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(1R)-1-[({[(2S)-1-oxo-1-{4-oxo-4-[4-(N-phenylpropanamido)piperidin-1-yl]butanehydrazido}-3-phenylpropan-2-yl]carbamoyl}methyl)carbamoyl]ethyl]propanamide
CID 23635166

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-[[3-oxo-3-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)propyl]amino]-3-phenylpropan-2-yl]amino]ethyl]amino]propan-2-yl]propanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-1-[[3-oxo-3-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)propyl]amino]-3-phenylpropan-2-yl]amino]ethyl]amino]propan-2-yl]propanamide;hydrochloride (CID 73345883) is (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-1-[[3-oxo-3-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)propyl]amino]-3-phenylpropan-2-yl]amino]ethyl]amino]propan-2-yl]propanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-1-[[3-oxo-3-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)propyl]amino]-3-phenylpropan-2-yl]amino]ethyl]amino]propan-2-yl]propanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-1-[[3-oxo-3-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)propyl]amino]-3-phenylpropan-2-yl]amino]ethyl]amino]propan-2-yl]propanamide;hydrochloride is C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1.Cl.
What is the InChIKey of (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-1-[[3-oxo-3-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)propyl]amino]-3-phenylpropan-2-yl]amino]ethyl]amino]propan-2-yl]propanamide;hydrochloride?
The InChIKey is NBIFFUUTIJLCTP-LJSWWFPMSA-N. The full InChI is InChI=1S/C45H55N7O6.ClH/c1-32(49-44(57)39(46)29-35-17-19-38(53)20-18-35)43(56)48-31-41(54)50-40(30-34-13-7-3-8-14-34)45(58)47-25-21-42(55)52(36-15-9-4-10-16-36)37-23-27-51(28-24-37)26-22-33-11-5-2-6-12-33;/h2-20,32,37,39-40,53H,21-31,46H2,1H3,(H,47,58)(H,48,56)(H,49,57)(H,50,54);1H/t32-,39+,40+;/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-[[3-oxo-3-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)propyl]amino]-3-phenylpropan-2-yl]amino]ethyl]amino]propan-2-yl]propanamide;hydrochloride?
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-1-[[3-oxo-3-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)propyl]amino]-3-phenylpropan-2-yl]amino]ethyl]amino]propan-2-yl]propanamide;hydrochloride has a molecular weight of 826.44 g/mol, XLogP of 3.28, 19 rotatable bonds, 6 hydrogen bond donors, and 8 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-[[3-oxo-3-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)propyl]amino]-3-phenylpropan-2-yl]amino]ethyl]amino]propan-2-yl]propanamide;hydrochloride is sourced from PubChem (CID 73345883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).