benzyl (2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-cyclohexylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoate

C30H46N4O7 — CID 154533429

About benzyl (2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-cyclohexylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoate

benzyl (2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-cyclohexylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoate (PubChem CID 154533429) has the molecular formula C30H46N4O7 and a molecular weight of 574.72 g/mol. Its IUPAC name is benzyl (2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-cyclohexylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-cyclohexylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoate
• PubChem CID: 154533429
• Molecular Formula: C30H46N4O7
• Molecular Weight: 574.72 g/mol
• Exact Mass: 574.34
• IUPAC Name: benzyl (2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-cyclohexylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoate
• SMILES: CC(C)C[C@H](NC(=O)C(CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](C)C1CCCCC1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C30H46N4O7/c1-19(2)16-24(30(40)41-18-21-10-6-4-7-11-21)33-29(39)25(17-35)34-28(38)23(14-15-26(31)36)32-27(37)20(3)22-12-8-5-9-13-22/h4,6-7,10-11,19-20,22-25,35H,5,8-9,12-18H2,1-3H3,(H2,31,36)(H,32,37)(H,33,39)(H,34,38)/t20-,23-,24-,25?/m0/s1
• InChIKey: GMRZZWNWZNJLNN-ZSSNFGTDSA-N
• XLogP: 1.70
• TPSA: 176.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.72
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-cyclohexylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoate?

The IUPAC name of benzyl (2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-cyclohexylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoate (CID 154533429) is benzyl (2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-cyclohexylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoate.

What is the SMILES notation for benzyl (2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-cyclohexylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoate?

The canonical SMILES for benzyl (2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-cyclohexylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoate is CC(C)C[C@H](NC(=O)C(CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](C)C1CCCCC1)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-cyclohexylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoate?

The InChIKey is GMRZZWNWZNJLNN-ZSSNFGTDSA-N. The full InChI is InChI=1S/C30H46N4O7/c1-19(2)16-24(30(40)41-18-21-10-6-4-7-11-21)33-29(39)25(17-35)34-28(38)23(14-15-26(31)36)32-27(37)20(3)22-12-8-5-9-13-22/h4,6-7,10-11,19-20,22-25,35H,5,8-9,12-18H2,1-3H3,(H2,31,36)(H,32,37)(H,33,39)(H,34,38)/t20-,23-,24-,25?/m0/s1.

What are the key properties of benzyl (2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-cyclohexylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoate?

benzyl (2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-cyclohexylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoate has a molecular weight of 574.72 g/mol, XLogP of 1.70, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-cyclohexylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 154533429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).