(2S)-2-[[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]amino]-6-amino-N-(4-methyl-2-oxochromen-7-yl)hexanamide

C26H37N5O6 — CID 88863807

About (2S)-2-[[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]amino]-6-amino-N-(4-methyl-2-oxochromen-7-yl)hexanamide

(2S)-2-[[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]amino]-6-amino-N-(4-methyl-2-oxochromen-7-yl)hexanamide (PubChem CID 88863807) has the molecular formula C26H37N5O6 and a molecular weight of 515.61 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]amino]-6-amino-N-(4-methyl-2-oxochromen-7-yl)hexanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]amino]-6-amino-N-(4-methyl-2-oxochromen-7-yl)hexanamide
• PubChem CID: 88863807
• Molecular Formula: C26H37N5O6
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.27
• IUPAC Name: (2S)-2-[[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]amino]-6-amino-N-(4-methyl-2-oxochromen-7-yl)hexanamide
• SMILES: CC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)Nc1ccc2c(C)cc(=O)oc2c1
• InChI: InChI=1S/C26H37N5O6/c1-15(2)11-21(29-17(4)32)25(35)28-14-23(33)31-20(7-5-6-10-27)26(36)30-18-8-9-19-16(3)12-24(34)37-22(19)13-18/h8-9,12-13,15,20-21H,5-7,10-11,14,27H2,1-4H3,(H,28,35)(H,29,32)(H,30,36)(H,31,33)/t20-,21-/m0/s1
• InChIKey: DMCYFKPOQPRZCG-SFTDATJTSA-N
• XLogP: 1.32
• TPSA: 172.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]amino]-6-amino-N-(4-methyl-2-oxochromen-7-yl)hexanamide?

The IUPAC name of (2S)-2-[[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]amino]-6-amino-N-(4-methyl-2-oxochromen-7-yl)hexanamide (CID 88863807) is (2S)-2-[[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]amino]-6-amino-N-(4-methyl-2-oxochromen-7-yl)hexanamide.

What is the SMILES notation for (2S)-2-[[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]amino]-6-amino-N-(4-methyl-2-oxochromen-7-yl)hexanamide?

The canonical SMILES for (2S)-2-[[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]amino]-6-amino-N-(4-methyl-2-oxochromen-7-yl)hexanamide is CC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)Nc1ccc2c(C)cc(=O)oc2c1.

What is the InChIKey of (2S)-2-[[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]amino]-6-amino-N-(4-methyl-2-oxochromen-7-yl)hexanamide?

The InChIKey is DMCYFKPOQPRZCG-SFTDATJTSA-N. The full InChI is InChI=1S/C26H37N5O6/c1-15(2)11-21(29-17(4)32)25(35)28-14-23(33)31-20(7-5-6-10-27)26(36)30-18-8-9-19-16(3)12-24(34)37-22(19)13-18/h8-9,12-13,15,20-21H,5-7,10-11,14,27H2,1-4H3,(H,28,35)(H,29,32)(H,30,36)(H,31,33)/t20-,21-/m0/s1.

What are the key properties of (2S)-2-[[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]amino]-6-amino-N-(4-methyl-2-oxochromen-7-yl)hexanamide?

(2S)-2-[[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]amino]-6-amino-N-(4-methyl-2-oxochromen-7-yl)hexanamide has a molecular weight of 515.61 g/mol, XLogP of 1.32, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]amino]-6-amino-N-(4-methyl-2-oxochromen-7-yl)hexanamide is sourced from PubChem (CID 88863807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).