2-methylpropyl 3-[(2S)-2-[8-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carbonyl]-4-methylpentanoate

C39H53N3O8 — CID 160557259

IUPAC2-methylpropyl 3-[(2S)-2-[8-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carbonyl]-4-methylpentanoate
SMILESCCCC(CC(=O)[C@@H]1CCCN1C(=O)C(CC(=O)OCC(C)C)C(C)C)C(=O)C(=O)CCC(=O)NC(Cc1ccc2ccccc2c1)C(N)=O
InChIInChI=1S/C39H53N3O8/c1-6-10-29(21-34(44)32-13-9-18-42(32)39(49)30(25(4)5)22-36(46)50-23-24(2)3)37(47)33(43)16-17-35(45)41-31(38(40)48)20-26-14-15-27-11-7-8-12-28(27)19-26/h7-8,11-12,14-15,19,24-25,29-32H,6,9-10,13,16-18,20-23H2,1-5H3,(H2,40,48)(H,41,45)/t29?,30?,31?,32-/m0/s1
InChIKeyQYVRIXRQBIARLG-OWXMFSIZSA-N
MW691.87 g/mol
LogP4.50
Rot. Bonds20

About 2-methylpropyl 3-[(2S)-2-[8-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carbonyl]-4-methylpentanoate

2-methylpropyl 3-[(2S)-2-[8-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carbonyl]-4-methylpentanoate (PubChem CID 160557259) has the molecular formula C39H53N3O8 and a molecular weight of 691.87 g/mol. Its IUPAC name is 2-methylpropyl 3-[(2S)-2-[8-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

Molecular Properties

Compound Name2-methylpropyl 3-[(2S)-2-[8-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carbonyl]-4-methylpentanoate
PubChem CID160557259
Molecular FormulaC39H53N3O8
Molecular Weight691.87 g/mol
Exact Mass691.38
IUPAC Name2-methylpropyl 3-[(2S)-2-[8-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carbonyl]-4-methylpentanoate
SMILESCCCC(CC(=O)[C@@H]1CCCN1C(=O)C(CC(=O)OCC(C)C)C(C)C)C(=O)C(=O)CCC(=O)NC(Cc1ccc2ccccc2c1)C(N)=O
InChIInChI=1S/C39H53N3O8/c1-6-10-29(21-34(44)32-13-9-18-42(32)39(49)30(25(4)5)22-36(46)50-23-24(2)3)37(47)33(43)16-17-35(45)41-31(38(40)48)20-26-14-15-27-11-7-8-12-28(27)19-26/h7-8,11-12,14-15,19,24-25,29-32H,6,9-10,13,16-18,20-23H2,1-5H3,(H2,40,48)(H,41,45)/t29?,30?,31?,32-/m0/s1
InChIKeyQYVRIXRQBIARLG-OWXMFSIZSA-N
XLogP4.50
TPSA170.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.87
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-methylpropyl 3-[(2S)-2-[8-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carbonyl]-4-methylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-[(2S)-2-[8-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carbonyl]-4-methylpentanoate?
The IUPAC name of 2-methylpropyl 3-[(2S)-2-[8-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carbonyl]-4-methylpentanoate (CID 160557259) is 2-methylpropyl 3-[(2S)-2-[8-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carbonyl]-4-methylpentanoate.
What is the SMILES notation for 2-methylpropyl 3-[(2S)-2-[8-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carbonyl]-4-methylpentanoate?
The canonical SMILES for 2-methylpropyl 3-[(2S)-2-[8-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carbonyl]-4-methylpentanoate is CCCC(CC(=O)[C@@H]1CCCN1C(=O)C(CC(=O)OCC(C)C)C(C)C)C(=O)C(=O)CCC(=O)NC(Cc1ccc2ccccc2c1)C(N)=O.
What is the InChIKey of 2-methylpropyl 3-[(2S)-2-[8-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carbonyl]-4-methylpentanoate?
The InChIKey is QYVRIXRQBIARLG-OWXMFSIZSA-N. The full InChI is InChI=1S/C39H53N3O8/c1-6-10-29(21-34(44)32-13-9-18-42(32)39(49)30(25(4)5)22-36(46)50-23-24(2)3)37(47)33(43)16-17-35(45)41-31(38(40)48)20-26-14-15-27-11-7-8-12-28(27)19-26/h7-8,11-12,14-15,19,24-25,29-32H,6,9-10,13,16-18,20-23H2,1-5H3,(H2,40,48)(H,41,45)/t29?,30?,31?,32-/m0/s1.
What are the key properties of 2-methylpropyl 3-[(2S)-2-[8-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carbonyl]-4-methylpentanoate?
2-methylpropyl 3-[(2S)-2-[8-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carbonyl]-4-methylpentanoate has a molecular weight of 691.87 g/mol, XLogP of 4.50, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-[(2S)-2-[8-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 160557259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).