methyl (2S)-4-[3-[2-(3-carbamoyl-6-chloronaphthalen-2-yl)oxyacetyl]-6-cyclopropylindol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C34H36ClN3O7 — CID 121475358

About methyl (2S)-4-[3-[2-(3-carbamoyl-6-chloronaphthalen-2-yl)oxyacetyl]-6-cyclopropylindol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

methyl (2S)-4-[3-[2-(3-carbamoyl-6-chloronaphthalen-2-yl)oxyacetyl]-6-cyclopropylindol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 121475358) has the molecular formula C34H36ClN3O7 and a molecular weight of 634.13 g/mol. Its IUPAC name is methyl (2S)-4-[3-[2-(3-carbamoyl-6-chloronaphthalen-2-yl)oxyacetyl]-6-cyclopropylindol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

• Compound Name: methyl (2S)-4-[3-[2-(3-carbamoyl-6-chloronaphthalen-2-yl)oxyacetyl]-6-cyclopropylindol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• PubChem CID: 121475358
• Molecular Formula: C34H36ClN3O7
• Molecular Weight: 634.13 g/mol
• Exact Mass: 633.22
• IUPAC Name: methyl (2S)-4-[3-[2-(3-carbamoyl-6-chloronaphthalen-2-yl)oxyacetyl]-6-cyclopropylindol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• SMILES: COC(=O)[C@H](CCn1cc(C(=O)COc2cc3ccc(Cl)cc3cc2C(N)=O)c2ccc(C3CC3)cc21)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C34H36ClN3O7/c1-34(2,3)45-33(42)37-27(32(41)43-4)11-12-38-17-26(24-10-8-20(15-28(24)38)19-5-6-19)29(39)18-44-30-16-21-7-9-23(35)13-22(21)14-25(30)31(36)40/h7-10,13-17,19,27H,5-6,11-12,18H2,1-4H3,(H2,36,40)(H,37,42)/t27-/m0/s1
• InChIKey: JTWMJMQQIXLNRQ-MHZLTWQESA-N
• XLogP: 6.14
• TPSA: 138.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.13
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-[3-[2-(3-carbamoyl-6-chloronaphthalen-2-yl)oxyacetyl]-6-cyclopropylindol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The IUPAC name of methyl (2S)-4-[3-[2-(3-carbamoyl-6-chloronaphthalen-2-yl)oxyacetyl]-6-cyclopropylindol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 121475358) is methyl (2S)-4-[3-[2-(3-carbamoyl-6-chloronaphthalen-2-yl)oxyacetyl]-6-cyclopropylindol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

What is the SMILES notation for methyl (2S)-4-[3-[2-(3-carbamoyl-6-chloronaphthalen-2-yl)oxyacetyl]-6-cyclopropylindol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The canonical SMILES for methyl (2S)-4-[3-[2-(3-carbamoyl-6-chloronaphthalen-2-yl)oxyacetyl]-6-cyclopropylindol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is COC(=O)[C@H](CCn1cc(C(=O)COc2cc3ccc(Cl)cc3cc2C(N)=O)c2ccc(C3CC3)cc21)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl (2S)-4-[3-[2-(3-carbamoyl-6-chloronaphthalen-2-yl)oxyacetyl]-6-cyclopropylindol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The InChIKey is JTWMJMQQIXLNRQ-MHZLTWQESA-N. The full InChI is InChI=1S/C34H36ClN3O7/c1-34(2,3)45-33(42)37-27(32(41)43-4)11-12-38-17-26(24-10-8-20(15-28(24)38)19-5-6-19)29(39)18-44-30-16-21-7-9-23(35)13-22(21)14-25(30)31(36)40/h7-10,13-17,19,27H,5-6,11-12,18H2,1-4H3,(H2,36,40)(H,37,42)/t27-/m0/s1.

What are the key properties of methyl (2S)-4-[3-[2-(3-carbamoyl-6-chloronaphthalen-2-yl)oxyacetyl]-6-cyclopropylindol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

methyl (2S)-4-[3-[2-(3-carbamoyl-6-chloronaphthalen-2-yl)oxyacetyl]-6-cyclopropylindol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 634.13 g/mol, XLogP of 6.14, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-4-[3-[2-(3-carbamoyl-6-chloronaphthalen-2-yl)oxyacetyl]-6-cyclopropylindol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 121475358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).