methyl (2S)-2-[[(2R)-5-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(phenoxymethyl)phenyl]propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoate

C33H46N4O8 — CID 124712585

About methyl (2S)-2-[[(2R)-5-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(phenoxymethyl)phenyl]propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoate

methyl (2S)-2-[[(2R)-5-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(phenoxymethyl)phenyl]propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoate (PubChem CID 124712585) has the molecular formula C33H46N4O8 and a molecular weight of 626.75 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R)-5-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(phenoxymethyl)phenyl]propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2R)-5-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(phenoxymethyl)phenyl]propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoate
• PubChem CID: 124712585
• Molecular Formula: C33H46N4O8
• Molecular Weight: 626.75 g/mol
• Exact Mass: 626.33
• IUPAC Name: methyl (2S)-2-[[(2R)-5-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(phenoxymethyl)phenyl]propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoate
• SMILES: COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(COc2ccccc2)cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C33H46N4O8/c1-21(2)18-27(31(41)43-6)36-29(39)25(16-17-28(34)38)35-30(40)26(37-32(42)45-33(3,4)5)19-22-12-14-23(15-13-22)20-44-24-10-8-7-9-11-24/h7-15,21,25-27H,16-20H2,1-6H3,(H2,34,38)(H,35,40)(H,36,39)(H,37,42)/t25-,26+,27+/m1/s1
• InChIKey: BJXHWOOXSANWRF-PVHODMMVSA-N
• XLogP: 3.16
• TPSA: 175.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.75
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R)-5-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(phenoxymethyl)phenyl]propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoate?

The IUPAC name of methyl (2S)-2-[[(2R)-5-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(phenoxymethyl)phenyl]propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoate (CID 124712585) is methyl (2S)-2-[[(2R)-5-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(phenoxymethyl)phenyl]propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoate.

What is the SMILES notation for methyl (2S)-2-[[(2R)-5-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(phenoxymethyl)phenyl]propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoate?

The canonical SMILES for methyl (2S)-2-[[(2R)-5-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(phenoxymethyl)phenyl]propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(COc2ccccc2)cc1)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl (2S)-2-[[(2R)-5-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(phenoxymethyl)phenyl]propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoate?

The InChIKey is BJXHWOOXSANWRF-PVHODMMVSA-N. The full InChI is InChI=1S/C33H46N4O8/c1-21(2)18-27(31(41)43-6)36-29(39)25(16-17-28(34)38)35-30(40)26(37-32(42)45-33(3,4)5)19-22-12-14-23(15-13-22)20-44-24-10-8-7-9-11-24/h7-15,21,25-27H,16-20H2,1-6H3,(H2,34,38)(H,35,40)(H,36,39)(H,37,42)/t25-,26+,27+/m1/s1.

What are the key properties of methyl (2S)-2-[[(2R)-5-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(phenoxymethyl)phenyl]propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoate?

methyl (2S)-2-[[(2R)-5-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(phenoxymethyl)phenyl]propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoate has a molecular weight of 626.75 g/mol, XLogP of 3.16, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2R)-5-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(phenoxymethyl)phenyl]propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 124712585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).