methyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoate

C26H40N4O7 — CID 177315859

About methyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoate

methyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoate (PubChem CID 177315859) has the molecular formula C26H40N4O7 and a molecular weight of 520.63 g/mol. Its IUPAC name is methyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: methyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoate
• PubChem CID: 177315859
• Molecular Formula: C26H40N4O7
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.29
• IUPAC Name: methyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoate
• SMILES: COC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H40N4O7/c1-16(2)14-19(30-25(35)37-26(3,4)5)22(32)29-20(15-17-10-8-7-9-11-17)23(33)28-18(24(34)36-6)12-13-21(27)31/h7-11,16,18-20H,12-15H2,1-6H3,(H2,27,31)(H,28,33)(H,29,32)(H,30,35)/t18-,19-,20-/m0/s1
• InChIKey: LSKVUUJIBGZRTI-UFYCRDLUSA-N
• XLogP: 1.58
• TPSA: 165.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoate?

The IUPAC name of methyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoate (CID 177315859) is methyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoate.

What is the SMILES notation for methyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoate?

The canonical SMILES for methyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoate is COC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoate?

The InChIKey is LSKVUUJIBGZRTI-UFYCRDLUSA-N. The full InChI is InChI=1S/C26H40N4O7/c1-16(2)14-19(30-25(35)37-26(3,4)5)22(32)29-20(15-17-10-8-7-9-11-17)23(33)28-18(24(34)36-6)12-13-21(27)31/h7-11,16,18-20H,12-15H2,1-6H3,(H2,27,31)(H,28,33)(H,29,32)(H,30,35)/t18-,19-,20-/m0/s1.

What are the key properties of methyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoate?

methyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoate has a molecular weight of 520.63 g/mol, XLogP of 1.58, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoate is sourced from PubChem (CID 177315859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).