(5S)-5-methyl-N-[(3R)-3-methyl-4-oxo-4-[[(2R)-1-phenylpropan-2-yl]amino]butyl]-N-propylheptanamide

C25H42N2O2 — CID 167496660

IUPAC(5S)-5-methyl-N-[(3R)-3-methyl-4-oxo-4-[[(2R)-1-phenylpropan-2-yl]amino]butyl]-N-propylheptanamide
SMILESCCCN(CC[C@@H](C)C(=O)N[C@H](C)Cc1ccccc1)C(=O)CCC[C@@H](C)CC
InChIInChI=1S/C25H42N2O2/c1-6-17-27(24(28)15-11-12-20(3)7-2)18-16-21(4)25(29)26-22(5)19-23-13-9-8-10-14-23/h8-10,13-14,20-22H,6-7,11-12,15-19H2,1-5H3,(H,26,29)/t20-,21+,22+/m0/s1
InChIKeyXXXMTGDONCICMU-BHDDXSALSA-N
MW402.62 g/mol
LogP5.22
Rot. Bonds14

About (5S)-5-methyl-N-[(3R)-3-methyl-4-oxo-4-[[(2R)-1-phenylpropan-2-yl]amino]butyl]-N-propylheptanamide

(5S)-5-methyl-N-[(3R)-3-methyl-4-oxo-4-[[(2R)-1-phenylpropan-2-yl]amino]butyl]-N-propylheptanamide (PubChem CID 167496660) has the molecular formula C25H42N2O2 and a molecular weight of 402.62 g/mol. Its IUPAC name is (5S)-5-methyl-N-[(3R)-3-methyl-4-oxo-4-[[(2R)-1-phenylpropan-2-yl]amino]butyl]-N-propylheptanamide.

Molecular Properties

Compound Name(5S)-5-methyl-N-[(3R)-3-methyl-4-oxo-4-[[(2R)-1-phenylpropan-2-yl]amino]butyl]-N-propylheptanamide
PubChem CID167496660
Molecular FormulaC25H42N2O2
Molecular Weight402.62 g/mol
Exact Mass402.32
IUPAC Name(5S)-5-methyl-N-[(3R)-3-methyl-4-oxo-4-[[(2R)-1-phenylpropan-2-yl]amino]butyl]-N-propylheptanamide
SMILESCCCN(CC[C@@H](C)C(=O)N[C@H](C)Cc1ccccc1)C(=O)CCC[C@@H](C)CC
InChIInChI=1S/C25H42N2O2/c1-6-17-27(24(28)15-11-12-20(3)7-2)18-16-21(4)25(29)26-22(5)19-23-13-9-8-10-14-23/h8-10,13-14,20-22H,6-7,11-12,15-19H2,1-5H3,(H,26,29)/t20-,21+,22+/m0/s1
InChIKeyXXXMTGDONCICMU-BHDDXSALSA-N
XLogP5.22
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.62
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-N-[(3R)-3-methyl-4-oxo-4-[[(2R)-1-phenylpropan-2-yl]amino]butyl]-N-propylheptanamide?
The IUPAC name of (5S)-5-methyl-N-[(3R)-3-methyl-4-oxo-4-[[(2R)-1-phenylpropan-2-yl]amino]butyl]-N-propylheptanamide (CID 167496660) is (5S)-5-methyl-N-[(3R)-3-methyl-4-oxo-4-[[(2R)-1-phenylpropan-2-yl]amino]butyl]-N-propylheptanamide.
What is the SMILES notation for (5S)-5-methyl-N-[(3R)-3-methyl-4-oxo-4-[[(2R)-1-phenylpropan-2-yl]amino]butyl]-N-propylheptanamide?
The canonical SMILES for (5S)-5-methyl-N-[(3R)-3-methyl-4-oxo-4-[[(2R)-1-phenylpropan-2-yl]amino]butyl]-N-propylheptanamide is CCCN(CC[C@@H](C)C(=O)N[C@H](C)Cc1ccccc1)C(=O)CCC[C@@H](C)CC.
What is the InChIKey of (5S)-5-methyl-N-[(3R)-3-methyl-4-oxo-4-[[(2R)-1-phenylpropan-2-yl]amino]butyl]-N-propylheptanamide?
The InChIKey is XXXMTGDONCICMU-BHDDXSALSA-N. The full InChI is InChI=1S/C25H42N2O2/c1-6-17-27(24(28)15-11-12-20(3)7-2)18-16-21(4)25(29)26-22(5)19-23-13-9-8-10-14-23/h8-10,13-14,20-22H,6-7,11-12,15-19H2,1-5H3,(H,26,29)/t20-,21+,22+/m0/s1.
What are the key properties of (5S)-5-methyl-N-[(3R)-3-methyl-4-oxo-4-[[(2R)-1-phenylpropan-2-yl]amino]butyl]-N-propylheptanamide?
(5S)-5-methyl-N-[(3R)-3-methyl-4-oxo-4-[[(2R)-1-phenylpropan-2-yl]amino]butyl]-N-propylheptanamide has a molecular weight of 402.62 g/mol, XLogP of 5.22, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-N-[(3R)-3-methyl-4-oxo-4-[[(2R)-1-phenylpropan-2-yl]amino]butyl]-N-propylheptanamide is sourced from PubChem (CID 167496660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).