(2S)-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]-N-[(3S)-4-methyl-1-(2H-tetrazol-5-yl)pent-1-en-3-yl]butanamide

C26H41N7O2 — CID 69021782

About (2S)-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]-N-[(3S)-4-methyl-1-(2H-tetrazol-5-yl)pent-1-en-3-yl]butanamide

(2S)-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]-N-[(3S)-4-methyl-1-(2H-tetrazol-5-yl)pent-1-en-3-yl]butanamide (PubChem CID 69021782) has the molecular formula C26H41N7O2 and a molecular weight of 483.66 g/mol. Its IUPAC name is (2S)-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]-N-[(3S)-4-methyl-1-(2H-tetrazol-5-yl)pent-1-en-3-yl]butanamide.

Molecular Properties

• Compound Name: (2S)-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]-N-[(3S)-4-methyl-1-(2H-tetrazol-5-yl)pent-1-en-3-yl]butanamide
• PubChem CID: 69021782
• Molecular Formula: C26H41N7O2
• Molecular Weight: 483.66 g/mol
• Exact Mass: 483.33
• IUPAC Name: (2S)-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]-N-[(3S)-4-methyl-1-(2H-tetrazol-5-yl)pent-1-en-3-yl]butanamide
• SMILES: CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C=Cc1nn[nH]n1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
• InChI: InChI=1S/C26H41N7O2/c1-17(2)19(15-16-20-29-31-32-30-20)33(9)24(35)22(25(3,4)5)28-23(34)21(27-8)26(6,7)18-13-11-10-12-14-18/h10-17,19,21-22,27H,1-9H3,(H,28,34)(H,29,30,31,32)/t19-,21-,22-/m1/s1
• InChIKey: DMLXPXCRKYAYID-CEMLEFRQSA-N
• XLogP: 2.79
• TPSA: 115.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.66
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]-N-[(3S)-4-methyl-1-(2H-tetrazol-5-yl)pent-1-en-3-yl]butanamide?

The IUPAC name of (2S)-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]-N-[(3S)-4-methyl-1-(2H-tetrazol-5-yl)pent-1-en-3-yl]butanamide (CID 69021782) is (2S)-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]-N-[(3S)-4-methyl-1-(2H-tetrazol-5-yl)pent-1-en-3-yl]butanamide.

What is the SMILES notation for (2S)-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]-N-[(3S)-4-methyl-1-(2H-tetrazol-5-yl)pent-1-en-3-yl]butanamide?

The canonical SMILES for (2S)-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]-N-[(3S)-4-methyl-1-(2H-tetrazol-5-yl)pent-1-en-3-yl]butanamide is CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C=Cc1nn[nH]n1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.

What is the InChIKey of (2S)-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]-N-[(3S)-4-methyl-1-(2H-tetrazol-5-yl)pent-1-en-3-yl]butanamide?

The InChIKey is DMLXPXCRKYAYID-CEMLEFRQSA-N. The full InChI is InChI=1S/C26H41N7O2/c1-17(2)19(15-16-20-29-31-32-30-20)33(9)24(35)22(25(3,4)5)28-23(34)21(27-8)26(6,7)18-13-11-10-12-14-18/h10-17,19,21-22,27H,1-9H3,(H,28,34)(H,29,30,31,32)/t19-,21-,22-/m1/s1.

What are the key properties of (2S)-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]-N-[(3S)-4-methyl-1-(2H-tetrazol-5-yl)pent-1-en-3-yl]butanamide?

(2S)-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]-N-[(3S)-4-methyl-1-(2H-tetrazol-5-yl)pent-1-en-3-yl]butanamide has a molecular weight of 483.66 g/mol, XLogP of 2.79, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]-N-[(3S)-4-methyl-1-(2H-tetrazol-5-yl)pent-1-en-3-yl]butanamide is sourced from PubChem (CID 69021782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).