methyl 9-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-9-carboxylate

C31H34N2O5 — CID 101387846

About methyl 9-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-9-carboxylate

methyl 9-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-9-carboxylate (PubChem CID 101387846) has the molecular formula C31H34N2O5 and a molecular weight of 514.62 g/mol. Its IUPAC name is methyl 9-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-9-carboxylate.

Molecular Properties

• Compound Name: methyl 9-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-9-carboxylate
• PubChem CID: 101387846
• Molecular Formula: C31H34N2O5
• Molecular Weight: 514.62 g/mol
• Exact Mass: 514.25
• IUPAC Name: methyl 9-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-9-carboxylate
• SMILES: COC(=O)C1(NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)Cc2ccccc2-c2ccccc2C1
• InChI: InChI=1S/C31H34N2O5/c1-30(2,3)38-29(36)32-26(18-21-12-6-5-7-13-21)27(34)33-31(28(35)37-4)19-22-14-8-10-16-24(22)25-17-11-9-15-23(25)20-31/h5-17,26H,18-20H2,1-4H3,(H,32,36)(H,33,34)/t26-/m0/s1
• InChIKey: VBOJRVKVTXJZNP-SANMLTNESA-N
• XLogP: 4.62
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.62
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 9-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-9-carboxylate?

The IUPAC name of methyl 9-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-9-carboxylate (CID 101387846) is methyl 9-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-9-carboxylate.

What is the SMILES notation for methyl 9-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-9-carboxylate?

The canonical SMILES for methyl 9-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-9-carboxylate is COC(=O)C1(NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)Cc2ccccc2-c2ccccc2C1.

What is the InChIKey of methyl 9-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-9-carboxylate?

The InChIKey is VBOJRVKVTXJZNP-SANMLTNESA-N. The full InChI is InChI=1S/C31H34N2O5/c1-30(2,3)38-29(36)32-26(18-21-12-6-5-7-13-21)27(34)33-31(28(35)37-4)19-22-14-8-10-16-24(22)25-17-11-9-15-23(25)20-31/h5-17,26H,18-20H2,1-4H3,(H,32,36)(H,33,34)/t26-/m0/s1.

What are the key properties of methyl 9-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-9-carboxylate?

methyl 9-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-9-carboxylate has a molecular weight of 514.62 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 9-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-9-carboxylate is sourced from PubChem (CID 101387846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).