2-[(1R,3R)-1-methoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-N-[(2S)-5-methyl-3-oxo-1-phenylhexan-2-yl]-1,3-thiazole-4-carboxamide

C39H60N4O5S — CID 58122524

IUPAC2-[(1R,3R)-1-methoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-N-[(2S)-5-methyl-3-oxo-1-phenylhexan-2-yl]-1,3-thiazole-4-carboxamide
SMILESCC[C@H](C)[C@H](CC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC)c1nc(C(=O)N[C@@H](Cc2ccccc2)C(=O)CC(C)C)cs1)C(C)C
InChIInChI=1S/C39H60N4O5S/c1-10-27(6)29(22-35(45)32-18-14-15-19-42(32)7)39(47)43(8)33(26(4)5)23-36(48-9)38-41-31(24-49-38)37(46)40-30(34(44)20-25(2)3)21-28-16-12-11-13-17-28/h11-13,16-17,24-27,29-30,32-33,36H,10,14-15,18-23H2,1-9H3,(H,40,46)/t27-,29-,30-,32+,33+,36+/m0/s1
InChIKeyNEAMMVSCDRYHHI-RDSSLQPQSA-N
MW697.00 g/mol
LogP6.77
Rot. Bonds19

About 2-[(1R,3R)-1-methoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-N-[(2S)-5-methyl-3-oxo-1-phenylhexan-2-yl]-1,3-thiazole-4-carboxamide

2-[(1R,3R)-1-methoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-N-[(2S)-5-methyl-3-oxo-1-phenylhexan-2-yl]-1,3-thiazole-4-carboxamide (PubChem CID 58122524) has the molecular formula C39H60N4O5S and a molecular weight of 697.00 g/mol. Its IUPAC name is 2-[(1R,3R)-1-methoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-N-[(2S)-5-methyl-3-oxo-1-phenylhexan-2-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(1R,3R)-1-methoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-N-[(2S)-5-methyl-3-oxo-1-phenylhexan-2-yl]-1,3-thiazole-4-carboxamide
PubChem CID58122524
Molecular FormulaC39H60N4O5S
Molecular Weight697.00 g/mol
Exact Mass696.43
IUPAC Name2-[(1R,3R)-1-methoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-N-[(2S)-5-methyl-3-oxo-1-phenylhexan-2-yl]-1,3-thiazole-4-carboxamide
SMILESCC[C@H](C)[C@H](CC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC)c1nc(C(=O)N[C@@H](Cc2ccccc2)C(=O)CC(C)C)cs1)C(C)C
InChIInChI=1S/C39H60N4O5S/c1-10-27(6)29(22-35(45)32-18-14-15-19-42(32)7)39(47)43(8)33(26(4)5)23-36(48-9)38-41-31(24-49-38)37(46)40-30(34(44)20-25(2)3)21-28-16-12-11-13-17-28/h11-13,16-17,24-27,29-30,32-33,36H,10,14-15,18-23H2,1-9H3,(H,40,46)/t27-,29-,30-,32+,33+,36+/m0/s1
InChIKeyNEAMMVSCDRYHHI-RDSSLQPQSA-N
XLogP6.77
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.00
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(1R,3R)-1-methoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-N-[(2S)-5-methyl-3-oxo-1-phenylhexan-2-yl]-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3R)-1-methoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-N-[(2S)-5-methyl-3-oxo-1-phenylhexan-2-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(1R,3R)-1-methoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-N-[(2S)-5-methyl-3-oxo-1-phenylhexan-2-yl]-1,3-thiazole-4-carboxamide (CID 58122524) is 2-[(1R,3R)-1-methoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-N-[(2S)-5-methyl-3-oxo-1-phenylhexan-2-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(1R,3R)-1-methoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-N-[(2S)-5-methyl-3-oxo-1-phenylhexan-2-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(1R,3R)-1-methoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-N-[(2S)-5-methyl-3-oxo-1-phenylhexan-2-yl]-1,3-thiazole-4-carboxamide is CC[C@H](C)[C@H](CC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC)c1nc(C(=O)N[C@@H](Cc2ccccc2)C(=O)CC(C)C)cs1)C(C)C.
What is the InChIKey of 2-[(1R,3R)-1-methoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-N-[(2S)-5-methyl-3-oxo-1-phenylhexan-2-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is NEAMMVSCDRYHHI-RDSSLQPQSA-N. The full InChI is InChI=1S/C39H60N4O5S/c1-10-27(6)29(22-35(45)32-18-14-15-19-42(32)7)39(47)43(8)33(26(4)5)23-36(48-9)38-41-31(24-49-38)37(46)40-30(34(44)20-25(2)3)21-28-16-12-11-13-17-28/h11-13,16-17,24-27,29-30,32-33,36H,10,14-15,18-23H2,1-9H3,(H,40,46)/t27-,29-,30-,32+,33+,36+/m0/s1.
What are the key properties of 2-[(1R,3R)-1-methoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-N-[(2S)-5-methyl-3-oxo-1-phenylhexan-2-yl]-1,3-thiazole-4-carboxamide?
2-[(1R,3R)-1-methoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-N-[(2S)-5-methyl-3-oxo-1-phenylhexan-2-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 697.00 g/mol, XLogP of 6.77, 19 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3R)-1-methoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-N-[(2S)-5-methyl-3-oxo-1-phenylhexan-2-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 58122524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).