(2R)-N-[2-[2-adamantyl-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide;hydrochloride

C35H48ClN5O4S — CID 70479305

About (2R)-N-[2-[2-adamantyl-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide;hydrochloride

(2R)-N-[2-[2-adamantyl-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide;hydrochloride (PubChem CID 70479305) has the molecular formula C35H48ClN5O4S and a molecular weight of 670.32 g/mol. Its IUPAC name is (2R)-N-[2-[2-adamantyl-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide;hydrochloride.

Molecular Properties

• Compound Name: (2R)-N-[2-[2-adamantyl-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide;hydrochloride
• PubChem CID: 70479305
• Molecular Formula: C35H48ClN5O4S
• Molecular Weight: 670.32 g/mol
• Exact Mass: 669.31
• IUPAC Name: (2R)-N-[2-[2-adamantyl-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide;hydrochloride
• SMILES: CSCC[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)N(C1C2CC3CC(C2)CC1C3)[C@@H](Cc1ccccc1)C(N)=O.Cl
• InChI: InChI=1S/C35H47N5O4S.ClH/c1-45-13-12-29(39-34(43)28(36)19-22-8-4-2-5-9-22)35(44)38-21-31(41)40(30(33(37)42)20-23-10-6-3-7-11-23)32-26-15-24-14-25(17-26)18-27(32)16-24;/h2-11,24-30,32H,12-21,36H2,1H3,(H2,37,42)(H,38,44)(H,39,43);1H/t24?,25?,26?,27?,28-,29+,30-,32?;/m0./s1
• InChIKey: XJAPDABPHWXXAP-JSXIHCPESA-N
• XLogP: 3.08
• TPSA: 147.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.32
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-[2-adamantyl-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide;hydrochloride?

The IUPAC name of (2R)-N-[2-[2-adamantyl-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide;hydrochloride (CID 70479305) is (2R)-N-[2-[2-adamantyl-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide;hydrochloride.

What is the SMILES notation for (2R)-N-[2-[2-adamantyl-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide;hydrochloride?

The canonical SMILES for (2R)-N-[2-[2-adamantyl-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide;hydrochloride is CSCC[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)N(C1C2CC3CC(C2)CC1C3)[C@@H](Cc1ccccc1)C(N)=O.Cl.

What is the InChIKey of (2R)-N-[2-[2-adamantyl-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide;hydrochloride?

The InChIKey is XJAPDABPHWXXAP-JSXIHCPESA-N. The full InChI is InChI=1S/C35H47N5O4S.ClH/c1-45-13-12-29(39-34(43)28(36)19-22-8-4-2-5-9-22)35(44)38-21-31(41)40(30(33(37)42)20-23-10-6-3-7-11-23)32-26-15-24-14-25(17-26)18-27(32)16-24;/h2-11,24-30,32H,12-21,36H2,1H3,(H2,37,42)(H,38,44)(H,39,43);1H/t24?,25?,26?,27?,28-,29+,30-,32?;/m0./s1.

What are the key properties of (2R)-N-[2-[2-adamantyl-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide;hydrochloride?

(2R)-N-[2-[2-adamantyl-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide;hydrochloride has a molecular weight of 670.32 g/mol, XLogP of 3.08, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[2-[2-adamantyl-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide;hydrochloride is sourced from PubChem (CID 70479305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).