N-[(2S)-2-[2-adamantyl-[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]-2-amino-4-methylsulfinyl-N-phenylbutanamide

C34H45N5O5S — CID 54004647

About N-[(2S)-2-[2-adamantyl-[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]-2-amino-4-methylsulfinyl-N-phenylbutanamide

N-[(2S)-2-[2-adamantyl-[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]-2-amino-4-methylsulfinyl-N-phenylbutanamide (PubChem CID 54004647) has the molecular formula C34H45N5O5S and a molecular weight of 635.83 g/mol. Its IUPAC name is N-[(2S)-2-[2-adamantyl-[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]-2-amino-4-methylsulfinyl-N-phenylbutanamide.

Molecular Properties

• Compound Name: N-[(2S)-2-[2-adamantyl-[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]-2-amino-4-methylsulfinyl-N-phenylbutanamide
• PubChem CID: 54004647
• Molecular Formula: C34H45N5O5S
• Molecular Weight: 635.83 g/mol
• Exact Mass: 635.31
• IUPAC Name: N-[(2S)-2-[2-adamantyl-[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]-2-amino-4-methylsulfinyl-N-phenylbutanamide
• SMILES: CS(=O)CCC(N)C(=O)N(C(=O)[C@H](Cc1ccccc1)N(C(=O)CNC(=O)CN)C1C2CC3CC(C2)CC1C3)c1ccccc1
• InChI: InChI=1S/C34H45N5O5S/c1-45(44)13-12-28(36)33(42)38(27-10-6-3-7-11-27)34(43)29(19-22-8-4-2-5-9-22)39(31(41)21-37-30(40)20-35)32-25-15-23-14-24(17-25)18-26(32)16-23/h2-11,23-26,28-29,32H,12-21,35-36H2,1H3,(H,37,40)/t23?,24?,25?,26?,28?,29-,32?,45?/m0/s1
• InChIKey: KNZHFPXADFZBKU-MBYBTSITSA-N
• XLogP: 1.98
• TPSA: 155.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.83
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[2-adamantyl-[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]-2-amino-4-methylsulfinyl-N-phenylbutanamide?

The IUPAC name of N-[(2S)-2-[2-adamantyl-[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]-2-amino-4-methylsulfinyl-N-phenylbutanamide (CID 54004647) is N-[(2S)-2-[2-adamantyl-[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]-2-amino-4-methylsulfinyl-N-phenylbutanamide.

What is the SMILES notation for N-[(2S)-2-[2-adamantyl-[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]-2-amino-4-methylsulfinyl-N-phenylbutanamide?

The canonical SMILES for N-[(2S)-2-[2-adamantyl-[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]-2-amino-4-methylsulfinyl-N-phenylbutanamide is CS(=O)CCC(N)C(=O)N(C(=O)[C@H](Cc1ccccc1)N(C(=O)CNC(=O)CN)C1C2CC3CC(C2)CC1C3)c1ccccc1.

What is the InChIKey of N-[(2S)-2-[2-adamantyl-[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]-2-amino-4-methylsulfinyl-N-phenylbutanamide?

The InChIKey is KNZHFPXADFZBKU-MBYBTSITSA-N. The full InChI is InChI=1S/C34H45N5O5S/c1-45(44)13-12-28(36)33(42)38(27-10-6-3-7-11-27)34(43)29(19-22-8-4-2-5-9-22)39(31(41)21-37-30(40)20-35)32-25-15-23-14-24(17-25)18-26(32)16-23/h2-11,23-26,28-29,32H,12-21,35-36H2,1H3,(H,37,40)/t23?,24?,25?,26?,28?,29-,32?,45?/m0/s1.

What are the key properties of N-[(2S)-2-[2-adamantyl-[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]-2-amino-4-methylsulfinyl-N-phenylbutanamide?

N-[(2S)-2-[2-adamantyl-[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]-2-amino-4-methylsulfinyl-N-phenylbutanamide has a molecular weight of 635.83 g/mol, XLogP of 1.98, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-[2-adamantyl-[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]-2-amino-4-methylsulfinyl-N-phenylbutanamide is sourced from PubChem (CID 54004647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).