(2S)-2-[methyl-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-4-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pentanamide

C25H38N4O4 — CID 163484886

About (2S)-2-[methyl-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-4-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pentanamide

(2S)-2-[methyl-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-4-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pentanamide (PubChem CID 163484886) has the molecular formula C25H38N4O4 and a molecular weight of 458.60 g/mol. Its IUPAC name is (2S)-2-[methyl-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-4-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pentanamide.

Molecular Properties

• Compound Name: (2S)-2-[methyl-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-4-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pentanamide
• PubChem CID: 163484886
• Molecular Formula: C25H38N4O4
• Molecular Weight: 458.60 g/mol
• Exact Mass: 458.29
• IUPAC Name: (2S)-2-[methyl-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-4-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pentanamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N(C)[C@@H](CC(C)=O)C(=O)N[C@@H]1CCCc2ccccc21)C(C)C
• InChI: InChI=1S/C25H38N4O4/c1-15(2)22(28-23(31)17(4)26-5)25(33)29(6)21(14-16(3)30)24(32)27-20-13-9-11-18-10-7-8-12-19(18)20/h7-8,10,12,15,17,20-22,26H,9,11,13-14H2,1-6H3,(H,27,32)(H,28,31)/t17-,20+,21-,22-/m0/s1
• InChIKey: CHTJLMIIEMEQEU-XGARDCMYSA-N
• XLogP: 1.74
• TPSA: 107.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.60
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[methyl-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-4-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pentanamide?

The IUPAC name of (2S)-2-[methyl-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-4-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pentanamide (CID 163484886) is (2S)-2-[methyl-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-4-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pentanamide.

What is the SMILES notation for (2S)-2-[methyl-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-4-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pentanamide?

The canonical SMILES for (2S)-2-[methyl-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-4-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pentanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N(C)[C@@H](CC(C)=O)C(=O)N[C@@H]1CCCc2ccccc21)C(C)C.

What is the InChIKey of (2S)-2-[methyl-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-4-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pentanamide?

The InChIKey is CHTJLMIIEMEQEU-XGARDCMYSA-N. The full InChI is InChI=1S/C25H38N4O4/c1-15(2)22(28-23(31)17(4)26-5)25(33)29(6)21(14-16(3)30)24(32)27-20-13-9-11-18-10-7-8-12-19(18)20/h7-8,10,12,15,17,20-22,26H,9,11,13-14H2,1-6H3,(H,27,32)(H,28,31)/t17-,20+,21-,22-/m0/s1.

What are the key properties of (2S)-2-[methyl-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-4-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pentanamide?

(2S)-2-[methyl-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-4-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pentanamide has a molecular weight of 458.60 g/mol, XLogP of 1.74, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[methyl-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-4-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pentanamide is sourced from PubChem (CID 163484886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).