(2S)-2-[[4-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-6-methylheptanoyl]amino]-4-methyl-3-sulfanylpentanoic acid

C26H41N3O6S — CID 22843660

About (2S)-2-[[4-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-6-methylheptanoyl]amino]-4-methyl-3-sulfanylpentanoic acid

(2S)-2-[[4-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-6-methylheptanoyl]amino]-4-methyl-3-sulfanylpentanoic acid (PubChem CID 22843660) has the molecular formula C26H41N3O6S and a molecular weight of 523.70 g/mol. Its IUPAC name is (2S)-2-[[4-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-6-methylheptanoyl]amino]-4-methyl-3-sulfanylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-6-methylheptanoyl]amino]-4-methyl-3-sulfanylpentanoic acid
• PubChem CID: 22843660
• Molecular Formula: C26H41N3O6S
• Molecular Weight: 523.70 g/mol
• Exact Mass: 523.27
• IUPAC Name: (2S)-2-[[4-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-6-methylheptanoyl]amino]-4-methyl-3-sulfanylpentanoic acid
• SMILES: CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)C(CCC(=O)N[C@@H](C(=O)O)C(S)C(C)C)CC(C)C
• InChI: InChI=1S/C26H41N3O6S/c1-15(2)13-18(9-12-21(30)29-22(26(33)34)23(36)16(3)4)24(31)28-20(25(32)27-5)14-17-7-10-19(35-6)11-8-17/h7-8,10-11,15-16,18,20,22-23,36H,9,12-14H2,1-6H3,(H,27,32)(H,28,31)(H,29,30)(H,33,34)/t18?,20-,22+,23?/m0/s1
• InChIKey: NXKWJBJZOISOFR-OXDUUTLMSA-N
• XLogP: 2.43
• TPSA: 133.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.70
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-6-methylheptanoyl]amino]-4-methyl-3-sulfanylpentanoic acid?

The IUPAC name of (2S)-2-[[4-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-6-methylheptanoyl]amino]-4-methyl-3-sulfanylpentanoic acid (CID 22843660) is (2S)-2-[[4-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-6-methylheptanoyl]amino]-4-methyl-3-sulfanylpentanoic acid.

What is the SMILES notation for (2S)-2-[[4-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-6-methylheptanoyl]amino]-4-methyl-3-sulfanylpentanoic acid?

The canonical SMILES for (2S)-2-[[4-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-6-methylheptanoyl]amino]-4-methyl-3-sulfanylpentanoic acid is CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)C(CCC(=O)N[C@@H](C(=O)O)C(S)C(C)C)CC(C)C.

What is the InChIKey of (2S)-2-[[4-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-6-methylheptanoyl]amino]-4-methyl-3-sulfanylpentanoic acid?

The InChIKey is NXKWJBJZOISOFR-OXDUUTLMSA-N. The full InChI is InChI=1S/C26H41N3O6S/c1-15(2)13-18(9-12-21(30)29-22(26(33)34)23(36)16(3)4)24(31)28-20(25(32)27-5)14-17-7-10-19(35-6)11-8-17/h7-8,10-11,15-16,18,20,22-23,36H,9,12-14H2,1-6H3,(H,27,32)(H,28,31)(H,29,30)(H,33,34)/t18?,20-,22+,23?/m0/s1.

What are the key properties of (2S)-2-[[4-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-6-methylheptanoyl]amino]-4-methyl-3-sulfanylpentanoic acid?

(2S)-2-[[4-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-6-methylheptanoyl]amino]-4-methyl-3-sulfanylpentanoic acid has a molecular weight of 523.70 g/mol, XLogP of 2.43, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-6-methylheptanoyl]amino]-4-methyl-3-sulfanylpentanoic acid is sourced from PubChem (CID 22843660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).