methyl (2S)-2-[[2-[(1R,3S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]-4-methylpentanoate

C28H32ClN3O5 — CID 58645831

About methyl (2S)-2-[[2-[(1R,3S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]-4-methylpentanoate

methyl (2S)-2-[[2-[(1R,3S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]-4-methylpentanoate (PubChem CID 58645831) has the molecular formula C28H32ClN3O5 and a molecular weight of 526.03 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[(1R,3S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[2-[(1R,3S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]-4-methylpentanoate
• PubChem CID: 58645831
• Molecular Formula: C28H32ClN3O5
• Molecular Weight: 526.03 g/mol
• Exact Mass: 525.20
• IUPAC Name: methyl (2S)-2-[[2-[(1R,3S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]-4-methylpentanoate
• SMILES: COC(=O)[C@H](CC(C)C)NC(=O)C[C@]1(O)C[C@@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)Cc2ccccc21
• InChI: InChI=1S/C28H32ClN3O5/c1-16(2)10-24(27(35)37-3)32-25(33)15-28(36)14-20(12-17-6-4-5-7-21(17)28)30-26(34)23-13-18-11-19(29)8-9-22(18)31-23/h4-9,11,13,16,20,24,31,36H,10,12,14-15H2,1-3H3,(H,30,34)(H,32,33)/t20-,24-,28+/m0/s1
• InChIKey: RUPDWRWNXOVREI-WQHXYCOISA-N
• XLogP: 3.85
• TPSA: 120.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.03
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[(1R,3S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]-4-methylpentanoate?

The IUPAC name of methyl (2S)-2-[[2-[(1R,3S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]-4-methylpentanoate (CID 58645831) is methyl (2S)-2-[[2-[(1R,3S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]-4-methylpentanoate.

What is the SMILES notation for methyl (2S)-2-[[2-[(1R,3S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]-4-methylpentanoate?

The canonical SMILES for methyl (2S)-2-[[2-[(1R,3S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)C[C@]1(O)C[C@@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)Cc2ccccc21.

What is the InChIKey of methyl (2S)-2-[[2-[(1R,3S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]-4-methylpentanoate?

The InChIKey is RUPDWRWNXOVREI-WQHXYCOISA-N. The full InChI is InChI=1S/C28H32ClN3O5/c1-16(2)10-24(27(35)37-3)32-25(33)15-28(36)14-20(12-17-6-4-5-7-21(17)28)30-26(34)23-13-18-11-19(29)8-9-22(18)31-23/h4-9,11,13,16,20,24,31,36H,10,12,14-15H2,1-3H3,(H,30,34)(H,32,33)/t20-,24-,28+/m0/s1.

What are the key properties of methyl (2S)-2-[[2-[(1R,3S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]-4-methylpentanoate?

methyl (2S)-2-[[2-[(1R,3S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]-4-methylpentanoate has a molecular weight of 526.03 g/mol, XLogP of 3.85, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[2-[(1R,3S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]-4-methylpentanoate is sourced from PubChem (CID 58645831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).