(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide

C33H45N3O5S — CID 100713650

About (2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide

(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide (PubChem CID 100713650) has the molecular formula C33H45N3O5S and a molecular weight of 595.81 g/mol. Its IUPAC name is (2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
• PubChem CID: 100713650
• Molecular Formula: C33H45N3O5S
• Molecular Weight: 595.81 g/mol
• Exact Mass: 595.31
• IUPAC Name: (2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
• SMILES: COc1cccc(CN(C(=O)CN(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1
• InChI: InChI=1S/C33H45N3O5S/c1-22(2)34-32(38)23(3)35(20-24-7-6-8-30(16-24)41-4)31(37)21-36(42(5,39)40)29-11-9-28(10-12-29)33-17-25-13-26(18-33)15-27(14-25)19-33/h6-12,16,22-23,25-27H,13-15,17-21H2,1-5H3,(H,34,38)/t23-,25?,26?,27?,33?/m0/s1
• InChIKey: AGSQMYWZPCUDJR-VUOYOZNKSA-N
• XLogP: 4.87
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.81
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide?

The IUPAC name of (2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide (CID 100713650) is (2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide.

What is the SMILES notation for (2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide?

The canonical SMILES for (2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide is COc1cccc(CN(C(=O)CN(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1.

What is the InChIKey of (2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide?

The InChIKey is AGSQMYWZPCUDJR-VUOYOZNKSA-N. The full InChI is InChI=1S/C33H45N3O5S/c1-22(2)34-32(38)23(3)35(20-24-7-6-8-30(16-24)41-4)31(37)21-36(42(5,39)40)29-11-9-28(10-12-29)33-17-25-13-26(18-33)15-27(14-25)19-33/h6-12,16,22-23,25-27H,13-15,17-21H2,1-5H3,(H,34,38)/t23-,25?,26?,27?,33?/m0/s1.

What are the key properties of (2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide?

(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 595.81 g/mol, XLogP of 4.87, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 100713650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).