N-[(2S)-1-[[(2S)-1-[[(1S)-2-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide

C36H50FN5O6 — CID 102600384

IUPACN-[(2S)-1-[[(2S)-1-[[(1S)-2-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)N1CCOCC1)C(=O)N[C@H](C(=O)N1CCC[C@H]1COc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C36H50FN5O6/c1-24(2)21-30(38-33(43)31(22-25(3)4)39-36(46)41-17-19-47-20-18-41)34(44)40-32(26-9-6-5-7-10-26)35(45)42-16-8-11-28(42)23-48-29-14-12-27(37)13-15-29/h5-7,9-10,12-15,24-25,28,30-32H,8,11,16-23H2,1-4H3,(H,38,43)(H,39,46)(H,40,44)/t28-,30-,31-,32-/m0/s1
InChIKeyYEBVUXKPMXBUMH-MCEBTLFFSA-N
MW667.82 g/mol
LogP4.04
Rot. Bonds14

About N-[(2S)-1-[[(2S)-1-[[(1S)-2-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide

N-[(2S)-1-[[(2S)-1-[[(1S)-2-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide (PubChem CID 102600384) has the molecular formula C36H50FN5O6 and a molecular weight of 667.82 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[[(1S)-2-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-1-[[(1S)-2-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide
PubChem CID102600384
Molecular FormulaC36H50FN5O6
Molecular Weight667.82 g/mol
Exact Mass667.37
IUPAC NameN-[(2S)-1-[[(2S)-1-[[(1S)-2-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)N1CCOCC1)C(=O)N[C@H](C(=O)N1CCC[C@H]1COc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C36H50FN5O6/c1-24(2)21-30(38-33(43)31(22-25(3)4)39-36(46)41-17-19-47-20-18-41)34(44)40-32(26-9-6-5-7-10-26)35(45)42-16-8-11-28(42)23-48-29-14-12-27(37)13-15-29/h5-7,9-10,12-15,24-25,28,30-32H,8,11,16-23H2,1-4H3,(H,38,43)(H,39,46)(H,40,44)/t28-,30-,31-,32-/m0/s1
InChIKeyYEBVUXKPMXBUMH-MCEBTLFFSA-N
XLogP4.04
TPSA129.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.82
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-1-[[(2S)-1-[[(1S)-2-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-[[(1S)-2-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide?
The IUPAC name of N-[(2S)-1-[[(2S)-1-[[(1S)-2-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide (CID 102600384) is N-[(2S)-1-[[(2S)-1-[[(1S)-2-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-1-[[(1S)-2-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-1-[[(1S)-2-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide is CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)N1CCOCC1)C(=O)N[C@H](C(=O)N1CCC[C@H]1COc1ccc(F)cc1)c1ccccc1.
What is the InChIKey of N-[(2S)-1-[[(2S)-1-[[(1S)-2-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide?
The InChIKey is YEBVUXKPMXBUMH-MCEBTLFFSA-N. The full InChI is InChI=1S/C36H50FN5O6/c1-24(2)21-30(38-33(43)31(22-25(3)4)39-36(46)41-17-19-47-20-18-41)34(44)40-32(26-9-6-5-7-10-26)35(45)42-16-8-11-28(42)23-48-29-14-12-27(37)13-15-29/h5-7,9-10,12-15,24-25,28,30-32H,8,11,16-23H2,1-4H3,(H,38,43)(H,39,46)(H,40,44)/t28-,30-,31-,32-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-1-[[(1S)-2-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide?
N-[(2S)-1-[[(2S)-1-[[(1S)-2-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide has a molecular weight of 667.82 g/mol, XLogP of 4.04, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-1-[[(1S)-2-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 102600384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).