(2R)-N-[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]-4-methyl-2-[[(2R)-3-phenyl-2-[[2-(3-phenylpropylamino)acetyl]amino]propanoyl]amino]pentanamide

C36H54N6O5 — CID 162660473

IUPAC(2R)-N-[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]-4-methyl-2-[[(2R)-3-phenyl-2-[[2-(3-phenylpropylamino)acetyl]amino]propanoyl]amino]pentanamide
SMILESCC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNCCCc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCOCC1
InChIInChI=1S/C36H54N6O5/c1-27(2)24-31(34(44)40-30(17-9-10-18-37)36(46)42-20-22-47-23-21-42)41-35(45)32(25-29-14-7-4-8-15-29)39-33(43)26-38-19-11-16-28-12-5-3-6-13-28/h3-8,12-15,27,30-32,38H,9-11,16-26,37H2,1-2H3,(H,39,43)(H,40,44)(H,41,45)/t30-,31-,32-/m1/s1
InChIKeyNYBPFTQDXXYNJM-XWHIBYANSA-N
MW650.87 g/mol
LogP1.94
Rot. Bonds20

About (2R)-N-[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]-4-methyl-2-[[(2R)-3-phenyl-2-[[2-(3-phenylpropylamino)acetyl]amino]propanoyl]amino]pentanamide

(2R)-N-[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]-4-methyl-2-[[(2R)-3-phenyl-2-[[2-(3-phenylpropylamino)acetyl]amino]propanoyl]amino]pentanamide (PubChem CID 162660473) has the molecular formula C36H54N6O5 and a molecular weight of 650.87 g/mol. Its IUPAC name is (2R)-N-[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]-4-methyl-2-[[(2R)-3-phenyl-2-[[2-(3-phenylpropylamino)acetyl]amino]propanoyl]amino]pentanamide.

Molecular Properties

Compound Name(2R)-N-[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]-4-methyl-2-[[(2R)-3-phenyl-2-[[2-(3-phenylpropylamino)acetyl]amino]propanoyl]amino]pentanamide
PubChem CID162660473
Molecular FormulaC36H54N6O5
Molecular Weight650.87 g/mol
Exact Mass650.42
IUPAC Name(2R)-N-[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]-4-methyl-2-[[(2R)-3-phenyl-2-[[2-(3-phenylpropylamino)acetyl]amino]propanoyl]amino]pentanamide
SMILESCC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNCCCc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCOCC1
InChIInChI=1S/C36H54N6O5/c1-27(2)24-31(34(44)40-30(17-9-10-18-37)36(46)42-20-22-47-23-21-42)41-35(45)32(25-29-14-7-4-8-15-29)39-33(43)26-38-19-11-16-28-12-5-3-6-13-28/h3-8,12-15,27,30-32,38H,9-11,16-26,37H2,1-2H3,(H,39,43)(H,40,44)(H,41,45)/t30-,31-,32-/m1/s1
InChIKeyNYBPFTQDXXYNJM-XWHIBYANSA-N
XLogP1.94
TPSA154.89 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.87
LogP ≤ 51.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]-4-methyl-2-[[(2R)-3-phenyl-2-[[2-(3-phenylpropylamino)acetyl]amino]propanoyl]amino]pentanamide?
The IUPAC name of (2R)-N-[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]-4-methyl-2-[[(2R)-3-phenyl-2-[[2-(3-phenylpropylamino)acetyl]amino]propanoyl]amino]pentanamide (CID 162660473) is (2R)-N-[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]-4-methyl-2-[[(2R)-3-phenyl-2-[[2-(3-phenylpropylamino)acetyl]amino]propanoyl]amino]pentanamide.
What is the SMILES notation for (2R)-N-[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]-4-methyl-2-[[(2R)-3-phenyl-2-[[2-(3-phenylpropylamino)acetyl]amino]propanoyl]amino]pentanamide?
The canonical SMILES for (2R)-N-[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]-4-methyl-2-[[(2R)-3-phenyl-2-[[2-(3-phenylpropylamino)acetyl]amino]propanoyl]amino]pentanamide is CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNCCCc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCOCC1.
What is the InChIKey of (2R)-N-[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]-4-methyl-2-[[(2R)-3-phenyl-2-[[2-(3-phenylpropylamino)acetyl]amino]propanoyl]amino]pentanamide?
The InChIKey is NYBPFTQDXXYNJM-XWHIBYANSA-N. The full InChI is InChI=1S/C36H54N6O5/c1-27(2)24-31(34(44)40-30(17-9-10-18-37)36(46)42-20-22-47-23-21-42)41-35(45)32(25-29-14-7-4-8-15-29)39-33(43)26-38-19-11-16-28-12-5-3-6-13-28/h3-8,12-15,27,30-32,38H,9-11,16-26,37H2,1-2H3,(H,39,43)(H,40,44)(H,41,45)/t30-,31-,32-/m1/s1.
What are the key properties of (2R)-N-[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]-4-methyl-2-[[(2R)-3-phenyl-2-[[2-(3-phenylpropylamino)acetyl]amino]propanoyl]amino]pentanamide?
(2R)-N-[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]-4-methyl-2-[[(2R)-3-phenyl-2-[[2-(3-phenylpropylamino)acetyl]amino]propanoyl]amino]pentanamide has a molecular weight of 650.87 g/mol, XLogP of 1.94, 20 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]-4-methyl-2-[[(2R)-3-phenyl-2-[[2-(3-phenylpropylamino)acetyl]amino]propanoyl]amino]pentanamide is sourced from PubChem (CID 162660473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).