methyl 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate

C26H36N4O8 — CID 5487372

About methyl 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate

methyl 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate (PubChem CID 5487372) has the molecular formula C26H36N4O8 and a molecular weight of 532.59 g/mol. Its IUPAC name is methyl 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: methyl 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate
• PubChem CID: 5487372
• Molecular Formula: C26H36N4O8
• Molecular Weight: 532.59 g/mol
• Exact Mass: 532.25
• IUPAC Name: methyl 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate
• SMILES: COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC
• InChI: InChI=1S/C26H36N4O8/c1-16(27-21(31)12-13-22(32)37-3)23(33)28-17(2)25(35)30-14-8-11-20(30)24(34)29-19(26(36)38-4)15-18-9-6-5-7-10-18/h5-7,9-10,16-17,19-20H,8,11-15H2,1-4H3,(H,27,31)(H,28,33)(H,29,34)/t16-,17-,19-,20-/m0/s1
• InChIKey: IHIOQWRKKWYCIQ-ZULIPRJHSA-N
• XLogP: -0.16
• TPSA: 160.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.59
LogP ≤ 5	-0.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate?

The IUPAC name of methyl 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate (CID 5487372) is methyl 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate.

What is the SMILES notation for methyl 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate?

The canonical SMILES for methyl 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate is COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC.

What is the InChIKey of methyl 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate?

The InChIKey is IHIOQWRKKWYCIQ-ZULIPRJHSA-N. The full InChI is InChI=1S/C26H36N4O8/c1-16(27-21(31)12-13-22(32)37-3)23(33)28-17(2)25(35)30-14-8-11-20(30)24(34)29-19(26(36)38-4)15-18-9-6-5-7-10-18/h5-7,9-10,16-17,19-20H,8,11-15H2,1-4H3,(H,27,31)(H,28,33)(H,29,34)/t16-,17-,19-,20-/m0/s1.

What are the key properties of methyl 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate?

methyl 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate has a molecular weight of 532.59 g/mol, XLogP of -0.16, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 5487372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).