1-N-[(2R)-4-methyl-5-(3-methylbutylamino)-5-oxo-1-phenylpentan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C31H45N3O3 — CID 173156515

IUPAC1-N-[(2R)-4-methyl-5-(3-methylbutylamino)-5-oxo-1-phenylpentan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)CC(C)C(=O)NCCC(C)C)c1
InChIInChI=1S/C31H45N3O3/c1-6-18-34(19-7-2)31(37)27-15-11-14-26(22-27)30(36)33-28(21-25-12-9-8-10-13-25)20-24(5)29(35)32-17-16-23(3)4/h8-15,22-24,28H,6-7,16-21H2,1-5H3,(H,32,35)(H,33,36)/t24?,28-/m1/s1
InChIKeyLURMOHGGHZFRBN-ITCMONMYSA-N
MW507.72 g/mol
LogP5.48
Rot. Bonds15

About 1-N-[(2R)-4-methyl-5-(3-methylbutylamino)-5-oxo-1-phenylpentan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(2R)-4-methyl-5-(3-methylbutylamino)-5-oxo-1-phenylpentan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 173156515) has the molecular formula C31H45N3O3 and a molecular weight of 507.72 g/mol. Its IUPAC name is 1-N-[(2R)-4-methyl-5-(3-methylbutylamino)-5-oxo-1-phenylpentan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(2R)-4-methyl-5-(3-methylbutylamino)-5-oxo-1-phenylpentan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID173156515
Molecular FormulaC31H45N3O3
Molecular Weight507.72 g/mol
Exact Mass507.35
IUPAC Name1-N-[(2R)-4-methyl-5-(3-methylbutylamino)-5-oxo-1-phenylpentan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)CC(C)C(=O)NCCC(C)C)c1
InChIInChI=1S/C31H45N3O3/c1-6-18-34(19-7-2)31(37)27-15-11-14-26(22-27)30(36)33-28(21-25-12-9-8-10-13-25)20-24(5)29(35)32-17-16-23(3)4/h8-15,22-24,28H,6-7,16-21H2,1-5H3,(H,32,35)(H,33,36)/t24?,28-/m1/s1
InChIKeyLURMOHGGHZFRBN-ITCMONMYSA-N
XLogP5.48
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.72
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(2R)-4-methyl-5-(3-methylbutylamino)-5-oxo-1-phenylpentan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(2R)-4-methyl-5-(3-methylbutylamino)-5-oxo-1-phenylpentan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 173156515) is 1-N-[(2R)-4-methyl-5-(3-methylbutylamino)-5-oxo-1-phenylpentan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(2R)-4-methyl-5-(3-methylbutylamino)-5-oxo-1-phenylpentan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(2R)-4-methyl-5-(3-methylbutylamino)-5-oxo-1-phenylpentan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)CC(C)C(=O)NCCC(C)C)c1.
What is the InChIKey of 1-N-[(2R)-4-methyl-5-(3-methylbutylamino)-5-oxo-1-phenylpentan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is LURMOHGGHZFRBN-ITCMONMYSA-N. The full InChI is InChI=1S/C31H45N3O3/c1-6-18-34(19-7-2)31(37)27-15-11-14-26(22-27)30(36)33-28(21-25-12-9-8-10-13-25)20-24(5)29(35)32-17-16-23(3)4/h8-15,22-24,28H,6-7,16-21H2,1-5H3,(H,32,35)(H,33,36)/t24?,28-/m1/s1.
What are the key properties of 1-N-[(2R)-4-methyl-5-(3-methylbutylamino)-5-oxo-1-phenylpentan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
1-N-[(2R)-4-methyl-5-(3-methylbutylamino)-5-oxo-1-phenylpentan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 507.72 g/mol, XLogP of 5.48, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2R)-4-methyl-5-(3-methylbutylamino)-5-oxo-1-phenylpentan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 173156515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).