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N-[1-(benzylamino)-3-methyl-1-oxopentan-2-yl]-4-hydroxy-6-(naphthalen-1-ylmethoxy)-2-propan-2-yl-5-(propan-2-ylamino)hexanamide

C36H51N3O4 — CID 25032398

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[1-(benzylamino)-3-methyl-1-oxopentan-2-yl]-4-hydroxy-6-(naphthalen-1-ylmethoxy)-2-propan-2-yl-5-(propan-2-ylamino)hexanamide
SMILESCCC(C)C(NC(=O)C(CC(O)C(COCc1cccc2ccccc12)NC(C)C)C(C)C)C(=O)NCc1ccccc1
InChIInChI=1S/C36H51N3O4/c1-7-26(6)34(36(42)37-21-27-14-9-8-10-15-27)39-35(41)31(24(2)3)20-33(40)32(38-25(4)5)23-43-22-29-18-13-17-28-16-11-12-19-30(28)29/h8-19,24-26,31-34,38,40H,7,20-23H2,1-6H3,(H,37,42)(H,39,41)
InChIKeyBWCMYPPJDSWZQC-UHFFFAOYSA-N
MW589.82 g/mol
LogP5.59
Rot. Bonds17

About N-[1-(benzylamino)-3-methyl-1-oxopentan-2-yl]-4-hydroxy-6-(naphthalen-1-ylmethoxy)-2-propan-2-yl-5-(propan-2-ylamino)hexanamide

N-[1-(benzylamino)-3-methyl-1-oxopentan-2-yl]-4-hydroxy-6-(naphthalen-1-ylmethoxy)-2-propan-2-yl-5-(propan-2-ylamino)hexanamide (PubChem CID 25032398) has the molecular formula C36H51N3O4 and a molecular weight of 589.82 g/mol. Its IUPAC name is N-[1-(benzylamino)-3-methyl-1-oxopentan-2-yl]-4-hydroxy-6-(naphthalen-1-ylmethoxy)-2-propan-2-yl-5-(propan-2-ylamino)hexanamide.

Molecular Properties

Compound NameN-[1-(benzylamino)-3-methyl-1-oxopentan-2-yl]-4-hydroxy-6-(naphthalen-1-ylmethoxy)-2-propan-2-yl-5-(propan-2-ylamino)hexanamide
PubChem CID25032398
Molecular FormulaC36H51N3O4
Molecular Weight589.82 g/mol
Exact Mass589.39
IUPAC NameN-[1-(benzylamino)-3-methyl-1-oxopentan-2-yl]-4-hydroxy-6-(naphthalen-1-ylmethoxy)-2-propan-2-yl-5-(propan-2-ylamino)hexanamide
SMILESCCC(C)C(NC(=O)C(CC(O)C(COCc1cccc2ccccc12)NC(C)C)C(C)C)C(=O)NCc1ccccc1
InChIInChI=1S/C36H51N3O4/c1-7-26(6)34(36(42)37-21-27-14-9-8-10-15-27)39-35(41)31(24(2)3)20-33(40)32(38-25(4)5)23-43-22-29-18-13-17-28-16-11-12-19-30(28)29/h8-19,24-26,31-34,38,40H,7,20-23H2,1-6H3,(H,37,42)(H,39,41)
InChIKeyBWCMYPPJDSWZQC-UHFFFAOYSA-N
XLogP5.59
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.82
LogP ≤ 55.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(benzylamino)-3-methyl-1-oxopentan-2-yl]-4-hydroxy-6-(naphthalen-1-ylmethoxy)-2-propan-2-yl-5-(propan-2-ylamino)hexanamide?
The IUPAC name of N-[1-(benzylamino)-3-methyl-1-oxopentan-2-yl]-4-hydroxy-6-(naphthalen-1-ylmethoxy)-2-propan-2-yl-5-(propan-2-ylamino)hexanamide (CID 25032398) is N-[1-(benzylamino)-3-methyl-1-oxopentan-2-yl]-4-hydroxy-6-(naphthalen-1-ylmethoxy)-2-propan-2-yl-5-(propan-2-ylamino)hexanamide.
What is the SMILES notation for N-[1-(benzylamino)-3-methyl-1-oxopentan-2-yl]-4-hydroxy-6-(naphthalen-1-ylmethoxy)-2-propan-2-yl-5-(propan-2-ylamino)hexanamide?
The canonical SMILES for N-[1-(benzylamino)-3-methyl-1-oxopentan-2-yl]-4-hydroxy-6-(naphthalen-1-ylmethoxy)-2-propan-2-yl-5-(propan-2-ylamino)hexanamide is CCC(C)C(NC(=O)C(CC(O)C(COCc1cccc2ccccc12)NC(C)C)C(C)C)C(=O)NCc1ccccc1.
What is the InChIKey of N-[1-(benzylamino)-3-methyl-1-oxopentan-2-yl]-4-hydroxy-6-(naphthalen-1-ylmethoxy)-2-propan-2-yl-5-(propan-2-ylamino)hexanamide?
The InChIKey is BWCMYPPJDSWZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51N3O4/c1-7-26(6)34(36(42)37-21-27-14-9-8-10-15-27)39-35(41)31(24(2)3)20-33(40)32(38-25(4)5)23-43-22-29-18-13-17-28-16-11-12-19-30(28)29/h8-19,24-26,31-34,38,40H,7,20-23H2,1-6H3,(H,37,42)(H,39,41).
What are the key properties of N-[1-(benzylamino)-3-methyl-1-oxopentan-2-yl]-4-hydroxy-6-(naphthalen-1-ylmethoxy)-2-propan-2-yl-5-(propan-2-ylamino)hexanamide?
N-[1-(benzylamino)-3-methyl-1-oxopentan-2-yl]-4-hydroxy-6-(naphthalen-1-ylmethoxy)-2-propan-2-yl-5-(propan-2-ylamino)hexanamide has a molecular weight of 589.82 g/mol, XLogP of 5.59, 17 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(benzylamino)-3-methyl-1-oxopentan-2-yl]-4-hydroxy-6-(naphthalen-1-ylmethoxy)-2-propan-2-yl-5-(propan-2-ylamino)hexanamide is sourced from PubChem (CID 25032398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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