1-[[1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(7-methoxycinnolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid

C31H43N5O8 — CID 68617576

About 1-[[1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(7-methoxycinnolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid

1-[[1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(7-methoxycinnolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid (PubChem CID 68617576) has the molecular formula C31H43N5O8 and a molecular weight of 613.71 g/mol. Its IUPAC name is 1-[[1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(7-methoxycinnolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(7-methoxycinnolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid
• PubChem CID: 68617576
• Molecular Formula: C31H43N5O8
• Molecular Weight: 613.71 g/mol
• Exact Mass: 613.31
• IUPAC Name: 1-[[1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(7-methoxycinnolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid
• SMILES: CCC1CC1(NC(=O)C1CC(Oc2cnnc3cc(OC)ccc23)CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C31H43N5O8/c1-9-17-14-31(17,27(39)40)34-25(37)22-13-19(43-23-15-32-35-21-12-18(42-8)10-11-20(21)23)16-36(22)26(38)24(29(2,3)4)33-28(41)44-30(5,6)7/h10-12,15,17,19,22,24H,9,13-14,16H2,1-8H3,(H,33,41)(H,34,37)(H,39,40)
• InChIKey: RKTBSMXTTKWBTE-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 169.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.71
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(7-methoxycinnolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid?

The IUPAC name of 1-[[1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(7-methoxycinnolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid (CID 68617576) is 1-[[1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(7-methoxycinnolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[[1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(7-methoxycinnolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[[1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(7-methoxycinnolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid is CCC1CC1(NC(=O)C1CC(Oc2cnnc3cc(OC)ccc23)CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)O.

What is the InChIKey of 1-[[1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(7-methoxycinnolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid?

The InChIKey is RKTBSMXTTKWBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N5O8/c1-9-17-14-31(17,27(39)40)34-25(37)22-13-19(43-23-15-32-35-21-12-18(42-8)10-11-20(21)23)16-36(22)26(38)24(29(2,3)4)33-28(41)44-30(5,6)7/h10-12,15,17,19,22,24H,9,13-14,16H2,1-8H3,(H,33,41)(H,34,37)(H,39,40).

What are the key properties of 1-[[1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(7-methoxycinnolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid?

1-[[1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(7-methoxycinnolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid has a molecular weight of 613.71 g/mol, XLogP of 3.30, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(7-methoxycinnolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 68617576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).