(2S)-N-[(2R,4S)-1-amino-4-hydroxy-2-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-1-oxo-6-phenylhexan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide

C39H46N6O7 — CID 139625000

IUPAC(2S)-N-[(2R,4S)-1-amino-4-hydroxy-2-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-1-oxo-6-phenylhexan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
SMILESNC(=O)C[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@](Cc1ccc(OCCN2CCOCC2)cc1)(C[C@@H](O)CCc1ccccc1)C(N)=O
InChIInChI=1S/C39H46N6O7/c40-35(47)24-34(43-36(48)33-17-13-29-8-4-5-9-32(29)42-33)37(49)44-39(38(41)50,26-30(46)14-10-27-6-2-1-3-7-27)25-28-11-15-31(16-12-28)52-23-20-45-18-21-51-22-19-45/h1-9,11-13,15-17,30,34,46H,10,14,18-26H2,(H2,40,47)(H2,41,50)(H,43,48)(H,44,49)/t30-,34-,39+/m0/s1
InChIKeyPPKHKEXXIPGPER-CPHAAYBKSA-N
MW710.83 g/mol
LogP1.89
Rot. Bonds18

About (2S)-N-[(2R,4S)-1-amino-4-hydroxy-2-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-1-oxo-6-phenylhexan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide

(2S)-N-[(2R,4S)-1-amino-4-hydroxy-2-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-1-oxo-6-phenylhexan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide (PubChem CID 139625000) has the molecular formula C39H46N6O7 and a molecular weight of 710.83 g/mol. Its IUPAC name is (2S)-N-[(2R,4S)-1-amino-4-hydroxy-2-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-1-oxo-6-phenylhexan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide.

Molecular Properties

Compound Name(2S)-N-[(2R,4S)-1-amino-4-hydroxy-2-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-1-oxo-6-phenylhexan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
PubChem CID139625000
Molecular FormulaC39H46N6O7
Molecular Weight710.83 g/mol
Exact Mass710.34
IUPAC Name(2S)-N-[(2R,4S)-1-amino-4-hydroxy-2-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-1-oxo-6-phenylhexan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
SMILESNC(=O)C[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@](Cc1ccc(OCCN2CCOCC2)cc1)(C[C@@H](O)CCc1ccccc1)C(N)=O
InChIInChI=1S/C39H46N6O7/c40-35(47)24-34(43-36(48)33-17-13-29-8-4-5-9-32(29)42-33)37(49)44-39(38(41)50,26-30(46)14-10-27-6-2-1-3-7-27)25-28-11-15-31(16-12-28)52-23-20-45-18-21-51-22-19-45/h1-9,11-13,15-17,30,34,46H,10,14,18-26H2,(H2,40,47)(H2,41,50)(H,43,48)(H,44,49)/t30-,34-,39+/m0/s1
InChIKeyPPKHKEXXIPGPER-CPHAAYBKSA-N
XLogP1.89
TPSA199.20 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500710.83
LogP ≤ 51.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R,4S)-1-amino-4-hydroxy-2-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-1-oxo-6-phenylhexan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide?
The IUPAC name of (2S)-N-[(2R,4S)-1-amino-4-hydroxy-2-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-1-oxo-6-phenylhexan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide (CID 139625000) is (2S)-N-[(2R,4S)-1-amino-4-hydroxy-2-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-1-oxo-6-phenylhexan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide.
What is the SMILES notation for (2S)-N-[(2R,4S)-1-amino-4-hydroxy-2-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-1-oxo-6-phenylhexan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide?
The canonical SMILES for (2S)-N-[(2R,4S)-1-amino-4-hydroxy-2-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-1-oxo-6-phenylhexan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide is NC(=O)C[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@](Cc1ccc(OCCN2CCOCC2)cc1)(C[C@@H](O)CCc1ccccc1)C(N)=O.
What is the InChIKey of (2S)-N-[(2R,4S)-1-amino-4-hydroxy-2-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-1-oxo-6-phenylhexan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide?
The InChIKey is PPKHKEXXIPGPER-CPHAAYBKSA-N. The full InChI is InChI=1S/C39H46N6O7/c40-35(47)24-34(43-36(48)33-17-13-29-8-4-5-9-32(29)42-33)37(49)44-39(38(41)50,26-30(46)14-10-27-6-2-1-3-7-27)25-28-11-15-31(16-12-28)52-23-20-45-18-21-51-22-19-45/h1-9,11-13,15-17,30,34,46H,10,14,18-26H2,(H2,40,47)(H2,41,50)(H,43,48)(H,44,49)/t30-,34-,39+/m0/s1.
What are the key properties of (2S)-N-[(2R,4S)-1-amino-4-hydroxy-2-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-1-oxo-6-phenylhexan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide?
(2S)-N-[(2R,4S)-1-amino-4-hydroxy-2-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-1-oxo-6-phenylhexan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide has a molecular weight of 710.83 g/mol, XLogP of 1.89, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R,4S)-1-amino-4-hydroxy-2-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-1-oxo-6-phenylhexan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide is sourced from PubChem (CID 139625000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).