(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methyl-N-[2-oxo-2-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)ethyl]pentanamide

C51H66N8O7 — CID 73354966

IUPAC(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methyl-N-[2-oxo-2-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)ethyl]pentanamide
SMILESCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C51H66N8O7/c1-4-43(56-48(63)42(52)31-38-20-22-41(60)23-21-38)49(64)53-33-46(61)55-45(32-37-16-10-6-11-17-37)51(66)57-44(30-35(2)3)50(65)54-34-47(62)59(39-18-12-7-13-19-39)40-25-28-58(29-26-40)27-24-36-14-8-5-9-15-36/h5-23,35,40,42-45,60H,4,24-34,52H2,1-3H3,(H,53,64)(H,54,65)(H,55,61)(H,56,63)(H,57,66)/t42-,43+,44-,45-/m0/s1
InChIKeyQABZKUPOTSMQRW-CSYVQODNSA-N
MW903.14 g/mol
LogP3.39
Rot. Bonds23

About (2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methyl-N-[2-oxo-2-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)ethyl]pentanamide

(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methyl-N-[2-oxo-2-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)ethyl]pentanamide (PubChem CID 73354966) has the molecular formula C51H66N8O7 and a molecular weight of 903.14 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methyl-N-[2-oxo-2-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)ethyl]pentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methyl-N-[2-oxo-2-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)ethyl]pentanamide
PubChem CID73354966
Molecular FormulaC51H66N8O7
Molecular Weight903.14 g/mol
Exact Mass902.51
IUPAC Name(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methyl-N-[2-oxo-2-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)ethyl]pentanamide
SMILESCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C51H66N8O7/c1-4-43(56-48(63)42(52)31-38-20-22-41(60)23-21-38)49(64)53-33-46(61)55-45(32-37-16-10-6-11-17-37)51(66)57-44(30-35(2)3)50(65)54-34-47(62)59(39-18-12-7-13-19-39)40-25-28-58(29-26-40)27-24-36-14-8-5-9-15-36/h5-23,35,40,42-45,60H,4,24-34,52H2,1-3H3,(H,53,64)(H,54,65)(H,55,61)(H,56,63)(H,57,66)/t42-,43+,44-,45-/m0/s1
InChIKeyQABZKUPOTSMQRW-CSYVQODNSA-N
XLogP3.39
TPSA215.30 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.14
LogP ≤ 53.39
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methyl-N-[2-oxo-2-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)ethyl]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methyl-N-[2-oxo-2-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)ethyl]pentanamide?
The IUPAC name of (2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methyl-N-[2-oxo-2-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)ethyl]pentanamide (CID 73354966) is (2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methyl-N-[2-oxo-2-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)ethyl]pentanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methyl-N-[2-oxo-2-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)ethyl]pentanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methyl-N-[2-oxo-2-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)ethyl]pentanamide is CC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1.
What is the InChIKey of (2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methyl-N-[2-oxo-2-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)ethyl]pentanamide?
The InChIKey is QABZKUPOTSMQRW-CSYVQODNSA-N. The full InChI is InChI=1S/C51H66N8O7/c1-4-43(56-48(63)42(52)31-38-20-22-41(60)23-21-38)49(64)53-33-46(61)55-45(32-37-16-10-6-11-17-37)51(66)57-44(30-35(2)3)50(65)54-34-47(62)59(39-18-12-7-13-19-39)40-25-28-58(29-26-40)27-24-36-14-8-5-9-15-36/h5-23,35,40,42-45,60H,4,24-34,52H2,1-3H3,(H,53,64)(H,54,65)(H,55,61)(H,56,63)(H,57,66)/t42-,43+,44-,45-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methyl-N-[2-oxo-2-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)ethyl]pentanamide?
(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methyl-N-[2-oxo-2-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)ethyl]pentanamide has a molecular weight of 903.14 g/mol, XLogP of 3.39, 23 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methyl-N-[2-oxo-2-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)ethyl]pentanamide is sourced from PubChem (CID 73354966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).