(2R)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[2-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[2-oxo-2-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)ethyl]amino]pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide

C52H66N8O7 — CID 71625600

IUPAC(2R)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[2-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[2-oxo-2-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)ethyl]amino]pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C52H66N8O7/c1-36(2)31-44(49(64)55-35-48(63)60(40-17-10-5-11-18-40)41-25-29-58(30-26-41)28-24-37-13-6-3-7-14-37)57-50(65)45(33-38-15-8-4-9-16-38)56-47(62)34-54-51(66)46-19-12-27-59(46)52(67)43(53)32-39-20-22-42(61)23-21-39/h3-11,13-18,20-23,36,41,43-46,61H,12,19,24-35,53H2,1-2H3,(H,54,66)(H,55,64)(H,56,62)(H,57,65)/t43-,44-,45-,46+/m0/s1
InChIKeyMAQUSQDHEVVQSF-QVXITYKDSA-N
MW915.15 g/mol
LogP3.48
Rot. Bonds21

About (2R)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[2-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[2-oxo-2-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)ethyl]amino]pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide

(2R)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[2-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[2-oxo-2-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)ethyl]amino]pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide (PubChem CID 71625600) has the molecular formula C52H66N8O7 and a molecular weight of 915.15 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[2-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[2-oxo-2-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)ethyl]amino]pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[2-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[2-oxo-2-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)ethyl]amino]pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide
PubChem CID71625600
Molecular FormulaC52H66N8O7
Molecular Weight915.15 g/mol
Exact Mass914.51
IUPAC Name(2R)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[2-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[2-oxo-2-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)ethyl]amino]pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C52H66N8O7/c1-36(2)31-44(49(64)55-35-48(63)60(40-17-10-5-11-18-40)41-25-29-58(30-26-41)28-24-37-13-6-3-7-14-37)57-50(65)45(33-38-15-8-4-9-16-38)56-47(62)34-54-51(66)46-19-12-27-59(46)52(67)43(53)32-39-20-22-42(61)23-21-39/h3-11,13-18,20-23,36,41,43-46,61H,12,19,24-35,53H2,1-2H3,(H,54,66)(H,55,64)(H,56,62)(H,57,65)/t43-,44-,45-,46+/m0/s1
InChIKeyMAQUSQDHEVVQSF-QVXITYKDSA-N
XLogP3.48
TPSA206.51 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.15
LogP ≤ 53.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (2R)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[2-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[2-oxo-2-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)ethyl]amino]pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[2-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[2-oxo-2-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)ethyl]amino]pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[2-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[2-oxo-2-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)ethyl]amino]pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide (CID 71625600) is (2R)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[2-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[2-oxo-2-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)ethyl]amino]pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[2-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[2-oxo-2-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)ethyl]amino]pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[2-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[2-oxo-2-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)ethyl]amino]pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1.
What is the InChIKey of (2R)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[2-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[2-oxo-2-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)ethyl]amino]pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide?
The InChIKey is MAQUSQDHEVVQSF-QVXITYKDSA-N. The full InChI is InChI=1S/C52H66N8O7/c1-36(2)31-44(49(64)55-35-48(63)60(40-17-10-5-11-18-40)41-25-29-58(30-26-41)28-24-37-13-6-3-7-14-37)57-50(65)45(33-38-15-8-4-9-16-38)56-47(62)34-54-51(66)46-19-12-27-59(46)52(67)43(53)32-39-20-22-42(61)23-21-39/h3-11,13-18,20-23,36,41,43-46,61H,12,19,24-35,53H2,1-2H3,(H,54,66)(H,55,64)(H,56,62)(H,57,65)/t43-,44-,45-,46+/m0/s1.
What are the key properties of (2R)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[2-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[2-oxo-2-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)ethyl]amino]pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide?
(2R)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[2-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[2-oxo-2-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)ethyl]amino]pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide has a molecular weight of 915.15 g/mol, XLogP of 3.48, 21 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[2-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[2-oxo-2-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)ethyl]amino]pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 71625600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).