benzyl (2R)-5-[[(2S)-3-(2-imino-3-methoxy-3-oxopropoxy)-1-methoxy-1-oxopropan-2-yl]amino]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoate

C28H40N4O11 — CID 144998816

About benzyl (2R)-5-[[(2S)-3-(2-imino-3-methoxy-3-oxopropoxy)-1-methoxy-1-oxopropan-2-yl]amino]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoate

benzyl (2R)-5-[[(2S)-3-(2-imino-3-methoxy-3-oxopropoxy)-1-methoxy-1-oxopropan-2-yl]amino]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoate (PubChem CID 144998816) has the molecular formula C28H40N4O11 and a molecular weight of 608.65 g/mol. Its IUPAC name is benzyl (2R)-5-[[(2S)-3-(2-imino-3-methoxy-3-oxopropoxy)-1-methoxy-1-oxopropan-2-yl]amino]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: benzyl (2R)-5-[[(2S)-3-(2-imino-3-methoxy-3-oxopropoxy)-1-methoxy-1-oxopropan-2-yl]amino]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoate
• PubChem CID: 144998816
• Molecular Formula: C28H40N4O11
• Molecular Weight: 608.65 g/mol
• Exact Mass: 608.27
• IUPAC Name: benzyl (2R)-5-[[(2S)-3-(2-imino-3-methoxy-3-oxopropoxy)-1-methoxy-1-oxopropan-2-yl]amino]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoate
• SMILES: [H]/N=C(/COC[C@H](NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1)C(=O)OC)C(=O)OC
• InChI: InChI=1S/C28H40N4O11/c1-17(30-27(38)43-28(2,3)4)23(34)32-20(26(37)42-14-18-10-8-7-9-11-18)12-13-22(33)31-21(25(36)40-6)16-41-15-19(29)24(35)39-5/h7-11,17,20-21,29H,12-16H2,1-6H3,(H,30,38)(H,31,33)(H,32,34)/b29-19-/t17-,20+,21-/m0/s1
• InChIKey: GIRDTCGSJNWNAJ-SIGABBMGSA-N
• XLogP: 0.78
• TPSA: 208.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.65
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-5-[[(2S)-3-(2-imino-3-methoxy-3-oxopropoxy)-1-methoxy-1-oxopropan-2-yl]amino]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoate?

The IUPAC name of benzyl (2R)-5-[[(2S)-3-(2-imino-3-methoxy-3-oxopropoxy)-1-methoxy-1-oxopropan-2-yl]amino]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoate (CID 144998816) is benzyl (2R)-5-[[(2S)-3-(2-imino-3-methoxy-3-oxopropoxy)-1-methoxy-1-oxopropan-2-yl]amino]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoate.

What is the SMILES notation for benzyl (2R)-5-[[(2S)-3-(2-imino-3-methoxy-3-oxopropoxy)-1-methoxy-1-oxopropan-2-yl]amino]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoate?

The canonical SMILES for benzyl (2R)-5-[[(2S)-3-(2-imino-3-methoxy-3-oxopropoxy)-1-methoxy-1-oxopropan-2-yl]amino]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoate is [H]/N=C(/COC[C@H](NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1)C(=O)OC)C(=O)OC.

What is the InChIKey of benzyl (2R)-5-[[(2S)-3-(2-imino-3-methoxy-3-oxopropoxy)-1-methoxy-1-oxopropan-2-yl]amino]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoate?

The InChIKey is GIRDTCGSJNWNAJ-SIGABBMGSA-N. The full InChI is InChI=1S/C28H40N4O11/c1-17(30-27(38)43-28(2,3)4)23(34)32-20(26(37)42-14-18-10-8-7-9-11-18)12-13-22(33)31-21(25(36)40-6)16-41-15-19(29)24(35)39-5/h7-11,17,20-21,29H,12-16H2,1-6H3,(H,30,38)(H,31,33)(H,32,34)/b29-19-/t17-,20+,21-/m0/s1.

What are the key properties of benzyl (2R)-5-[[(2S)-3-(2-imino-3-methoxy-3-oxopropoxy)-1-methoxy-1-oxopropan-2-yl]amino]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoate?

benzyl (2R)-5-[[(2S)-3-(2-imino-3-methoxy-3-oxopropoxy)-1-methoxy-1-oxopropan-2-yl]amino]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoate has a molecular weight of 608.65 g/mol, XLogP of 0.78, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R)-5-[[(2S)-3-(2-imino-3-methoxy-3-oxopropoxy)-1-methoxy-1-oxopropan-2-yl]amino]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoate is sourced from PubChem (CID 144998816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).