methyl (2S)-2-[[(6R,8aR)-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-5-oxo-1,2,3,6,7,8-hexahydroindolizine-8a-carbonyl]amino]-3-phenylpropanoate

C26H36N4O7 — CID 10815727

About methyl (2S)-2-[[(6R,8aR)-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-5-oxo-1,2,3,6,7,8-hexahydroindolizine-8a-carbonyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(6R,8aR)-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-5-oxo-1,2,3,6,7,8-hexahydroindolizine-8a-carbonyl]amino]-3-phenylpropanoate (PubChem CID 10815727) has the molecular formula C26H36N4O7 and a molecular weight of 516.60 g/mol. Its IUPAC name is methyl (2S)-2-[[(6R,8aR)-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-5-oxo-1,2,3,6,7,8-hexahydroindolizine-8a-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(6R,8aR)-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-5-oxo-1,2,3,6,7,8-hexahydroindolizine-8a-carbonyl]amino]-3-phenylpropanoate
• PubChem CID: 10815727
• Molecular Formula: C26H36N4O7
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.26
• IUPAC Name: methyl (2S)-2-[[(6R,8aR)-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-5-oxo-1,2,3,6,7,8-hexahydroindolizine-8a-carbonyl]amino]-3-phenylpropanoate
• SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@]12CCCN1C(=O)[C@H](NC(=O)CNC(=O)OC(C)(C)C)CC2
• InChI: InChI=1S/C26H36N4O7/c1-25(2,3)37-24(35)27-16-20(31)28-18-11-13-26(12-8-14-30(26)21(18)32)23(34)29-19(22(33)36-4)15-17-9-6-5-7-10-17/h5-7,9-10,18-19H,8,11-16H2,1-4H3,(H,27,35)(H,28,31)(H,29,34)/t18-,19+,26-/m1/s1
• InChIKey: QCWFWDLSLIODMW-UYXZNNOOSA-N
• XLogP: 1.05
• TPSA: 143.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(6R,8aR)-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-5-oxo-1,2,3,6,7,8-hexahydroindolizine-8a-carbonyl]amino]-3-phenylpropanoate?

The IUPAC name of methyl (2S)-2-[[(6R,8aR)-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-5-oxo-1,2,3,6,7,8-hexahydroindolizine-8a-carbonyl]amino]-3-phenylpropanoate (CID 10815727) is methyl (2S)-2-[[(6R,8aR)-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-5-oxo-1,2,3,6,7,8-hexahydroindolizine-8a-carbonyl]amino]-3-phenylpropanoate.

What is the SMILES notation for methyl (2S)-2-[[(6R,8aR)-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-5-oxo-1,2,3,6,7,8-hexahydroindolizine-8a-carbonyl]amino]-3-phenylpropanoate?

The canonical SMILES for methyl (2S)-2-[[(6R,8aR)-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-5-oxo-1,2,3,6,7,8-hexahydroindolizine-8a-carbonyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@]12CCCN1C(=O)[C@H](NC(=O)CNC(=O)OC(C)(C)C)CC2.

What is the InChIKey of methyl (2S)-2-[[(6R,8aR)-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-5-oxo-1,2,3,6,7,8-hexahydroindolizine-8a-carbonyl]amino]-3-phenylpropanoate?

The InChIKey is QCWFWDLSLIODMW-UYXZNNOOSA-N. The full InChI is InChI=1S/C26H36N4O7/c1-25(2,3)37-24(35)27-16-20(31)28-18-11-13-26(12-8-14-30(26)21(18)32)23(34)29-19(22(33)36-4)15-17-9-6-5-7-10-17/h5-7,9-10,18-19H,8,11-16H2,1-4H3,(H,27,35)(H,28,31)(H,29,34)/t18-,19+,26-/m1/s1.

What are the key properties of methyl (2S)-2-[[(6R,8aR)-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-5-oxo-1,2,3,6,7,8-hexahydroindolizine-8a-carbonyl]amino]-3-phenylpropanoate?

methyl (2S)-2-[[(6R,8aR)-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-5-oxo-1,2,3,6,7,8-hexahydroindolizine-8a-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 516.60 g/mol, XLogP of 1.05, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(6R,8aR)-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-5-oxo-1,2,3,6,7,8-hexahydroindolizine-8a-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 10815727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).