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

C46H56N8O7 — CID 73354965

IUPAC(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-1-[[2-oxo-2-[[2-oxo-2-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)ethyl]amino]ethyl]amino]-3-phenylpropan-2-yl]amino]ethyl]amino]propan-2-yl]propanamide
SMILESC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C46H56N8O7/c1-32(51-45(60)39(47)27-35-17-19-38(55)20-18-35)44(59)49-30-42(57)52-40(28-34-13-7-3-8-14-34)46(61)50-29-41(56)48-31-43(58)54(36-15-9-4-10-16-36)37-22-25-53(26-23-37)24-21-33-11-5-2-6-12-33/h2-20,32,37,39-40,55H,21-31,47H2,1H3,(H,48,56)(H,49,59)(H,50,61)(H,51,60)(H,52,57)/t32-,39+,40+/m1/s1
InChIKeyZXXWQHJJTYRVST-JURIQKAMSA-N
MW833.00 g/mol
LogP1.58
Rot. Bonds20

About (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-1-[[2-oxo-2-[[2-oxo-2-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)ethyl]amino]ethyl]amino]-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-oxo-2-[[2-oxo-2-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)ethyl]amino]ethyl]amino]-3-phenylpropan-2-yl]amino]ethyl]amino]propan-2-yl]propanamide (PubChem CID 73354965) has the molecular formula C46H56N8O7 and a molecular weight of 833.00 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-oxo-2-[[2-oxo-2-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)ethyl]amino]ethyl]amino]-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-oxo-2-[[2-oxo-2-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)ethyl]amino]ethyl]amino]-3-phenylpropan-2-yl]amino]ethyl]amino]propan-2-yl]propanamide
PubChem CID73354965
Molecular FormulaC46H56N8O7
Molecular Weight833.00 g/mol
Exact Mass832.43
IUPAC Name(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-1-[[2-oxo-2-[[2-oxo-2-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)ethyl]amino]ethyl]amino]-3-phenylpropan-2-yl]amino]ethyl]amino]propan-2-yl]propanamide
SMILESC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C46H56N8O7/c1-32(51-45(60)39(47)27-35-17-19-38(55)20-18-35)44(59)49-30-42(57)52-40(28-34-13-7-3-8-14-34)46(61)50-29-41(56)48-31-43(58)54(36-15-9-4-10-16-36)37-22-25-53(26-23-37)24-21-33-11-5-2-6-12-33/h2-20,32,37,39-40,55H,21-31,47H2,1H3,(H,48,56)(H,49,59)(H,50,61)(H,51,60)(H,52,57)/t32-,39+,40+/m1/s1
InChIKeyZXXWQHJJTYRVST-JURIQKAMSA-N
XLogP1.58
TPSA215.30 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.00
LogP ≤ 51.58
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-1-[[2-oxo-2-[[2-oxo-2-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)ethyl]amino]ethyl]amino]-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-oxo-2-[[2-oxo-2-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)ethyl]amino]ethyl]amino]-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-oxo-2-[[2-oxo-2-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)ethyl]amino]ethyl]amino]-3-phenylpropan-2-yl]amino]ethyl]amino]propan-2-yl]propanamide (CID 73354965) is (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-1-[[2-oxo-2-[[2-oxo-2-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)ethyl]amino]ethyl]amino]-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-oxo-2-[[2-oxo-2-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)ethyl]amino]ethyl]amino]-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-oxo-2-[[2-oxo-2-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)ethyl]amino]ethyl]amino]-3-phenylpropan-2-yl]amino]ethyl]amino]propan-2-yl]propanamide is C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)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-oxo-2-[[2-oxo-2-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)ethyl]amino]ethyl]amino]-3-phenylpropan-2-yl]amino]ethyl]amino]propan-2-yl]propanamide?
The InChIKey is ZXXWQHJJTYRVST-JURIQKAMSA-N. The full InChI is InChI=1S/C46H56N8O7/c1-32(51-45(60)39(47)27-35-17-19-38(55)20-18-35)44(59)49-30-42(57)52-40(28-34-13-7-3-8-14-34)46(61)50-29-41(56)48-31-43(58)54(36-15-9-4-10-16-36)37-22-25-53(26-23-37)24-21-33-11-5-2-6-12-33/h2-20,32,37,39-40,55H,21-31,47H2,1H3,(H,48,56)(H,49,59)(H,50,61)(H,51,60)(H,52,57)/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-[[2-oxo-2-[[2-oxo-2-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)ethyl]amino]ethyl]amino]-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-oxo-2-[[2-oxo-2-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)ethyl]amino]ethyl]amino]-3-phenylpropan-2-yl]amino]ethyl]amino]propan-2-yl]propanamide has a molecular weight of 833.00 g/mol, XLogP of 1.58, 20 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-oxo-2-[[2-oxo-2-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)ethyl]amino]ethyl]amino]-3-phenylpropan-2-yl]amino]ethyl]amino]propan-2-yl]propanamide is sourced from PubChem (CID 73354965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).