N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide

C37H52FN5O6 — CID 118731990

IUPACN-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]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](Cc1ccccc1)C(=O)N1CCC[C@H]1COc1ccc(F)cc1
InChIInChI=1S/C37H52FN5O6/c1-25(2)21-31(39-35(45)32(22-26(3)4)41-37(47)42-17-19-48-20-18-42)34(44)40-33(23-27-9-6-5-7-10-27)36(46)43-16-8-11-29(43)24-49-30-14-12-28(38)13-15-30/h5-7,9-10,12-15,25-26,29,31-33H,8,11,16-24H2,1-4H3,(H,39,45)(H,40,44)(H,41,47)/t29-,31-,32-,33-/m0/s1
InChIKeyIPOPOZZXEMGNDY-BBXFGWPUSA-N
MW681.85 g/mol
LogP3.91
Rot. Bonds15

About N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide

N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide (PubChem CID 118731990) has the molecular formula C37H52FN5O6 and a molecular weight of 681.85 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]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-[[(2S)-1-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide
PubChem CID118731990
Molecular FormulaC37H52FN5O6
Molecular Weight681.85 g/mol
Exact Mass681.39
IUPAC NameN-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]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](Cc1ccccc1)C(=O)N1CCC[C@H]1COc1ccc(F)cc1
InChIInChI=1S/C37H52FN5O6/c1-25(2)21-31(39-35(45)32(22-26(3)4)41-37(47)42-17-19-48-20-18-42)34(44)40-33(23-27-9-6-5-7-10-27)36(46)43-16-8-11-29(43)24-49-30-14-12-28(38)13-15-30/h5-7,9-10,12-15,25-26,29,31-33H,8,11,16-24H2,1-4H3,(H,39,45)(H,40,44)(H,41,47)/t29-,31-,32-,33-/m0/s1
InChIKeyIPOPOZZXEMGNDY-BBXFGWPUSA-N
XLogP3.91
TPSA129.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.85
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]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-[[(2S)-1-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]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-[[(2S)-1-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide (CID 118731990) is N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]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-[[(2S)-1-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]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-[[(2S)-1-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]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](Cc1ccccc1)C(=O)N1CCC[C@H]1COc1ccc(F)cc1.
What is the InChIKey of N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide?
The InChIKey is IPOPOZZXEMGNDY-BBXFGWPUSA-N. The full InChI is InChI=1S/C37H52FN5O6/c1-25(2)21-31(39-35(45)32(22-26(3)4)41-37(47)42-17-19-48-20-18-42)34(44)40-33(23-27-9-6-5-7-10-27)36(46)43-16-8-11-29(43)24-49-30-14-12-28(38)13-15-30/h5-7,9-10,12-15,25-26,29,31-33H,8,11,16-24H2,1-4H3,(H,39,45)(H,40,44)(H,41,47)/t29-,31-,32-,33-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide?
N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide has a molecular weight of 681.85 g/mol, XLogP of 3.91, 15 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-[[(2S)-1-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 118731990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).