methyl (10R)-19-cyclohexyl-10-[methyl-[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]ethyl]amino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate

C38H52N4O5 — CID 67343719

About methyl (10R)-19-cyclohexyl-10-[methyl-[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]ethyl]amino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate

methyl (10R)-19-cyclohexyl-10-[methyl-[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]ethyl]amino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate (PubChem CID 67343719) has the molecular formula C38H52N4O5 and a molecular weight of 644.86 g/mol. Its IUPAC name is methyl (10R)-19-cyclohexyl-10-[methyl-[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]ethyl]amino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate.

Molecular Properties

• Compound Name: methyl (10R)-19-cyclohexyl-10-[methyl-[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]ethyl]amino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate
• PubChem CID: 67343719
• Molecular Formula: C38H52N4O5
• Molecular Weight: 644.86 g/mol
• Exact Mass: 644.39
• IUPAC Name: methyl (10R)-19-cyclohexyl-10-[methyl-[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]ethyl]amino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate
• SMILES: COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)C[C@@H](N(C)CCN1CCC(N(C)C(=O)OC(C)(C)C)C1)COc1ccccc1-3
• InChI: InChI=1S/C38H52N4O5/c1-38(2,3)47-37(44)40(5)28-18-19-41(23-28)21-20-39(4)29-24-42-32-22-27(36(43)45-6)16-17-30(32)34(26-12-8-7-9-13-26)35(42)31-14-10-11-15-33(31)46-25-29/h10-11,14-17,22,26,28-29H,7-9,12-13,18-21,23-25H2,1-6H3/t28?,29-/m1/s1
• InChIKey: YQIMAJUVZFOXRG-YPJJGMIRSA-N
• XLogP: 6.78
• TPSA: 76.48 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.86
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (10R)-19-cyclohexyl-10-[methyl-[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]ethyl]amino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate?

The IUPAC name of methyl (10R)-19-cyclohexyl-10-[methyl-[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]ethyl]amino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate (CID 67343719) is methyl (10R)-19-cyclohexyl-10-[methyl-[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]ethyl]amino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate.

What is the SMILES notation for methyl (10R)-19-cyclohexyl-10-[methyl-[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]ethyl]amino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate?

The canonical SMILES for methyl (10R)-19-cyclohexyl-10-[methyl-[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]ethyl]amino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate is COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)C[C@@H](N(C)CCN1CCC(N(C)C(=O)OC(C)(C)C)C1)COc1ccccc1-3.

What is the InChIKey of methyl (10R)-19-cyclohexyl-10-[methyl-[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]ethyl]amino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate?

The InChIKey is YQIMAJUVZFOXRG-YPJJGMIRSA-N. The full InChI is InChI=1S/C38H52N4O5/c1-38(2,3)47-37(44)40(5)28-18-19-41(23-28)21-20-39(4)29-24-42-32-22-27(36(43)45-6)16-17-30(32)34(26-12-8-7-9-13-26)35(42)31-14-10-11-15-33(31)46-25-29/h10-11,14-17,22,26,28-29H,7-9,12-13,18-21,23-25H2,1-6H3/t28?,29-/m1/s1.

What are the key properties of methyl (10R)-19-cyclohexyl-10-[methyl-[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]ethyl]amino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate?

methyl (10R)-19-cyclohexyl-10-[methyl-[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]ethyl]amino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate has a molecular weight of 644.86 g/mol, XLogP of 6.78, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (10R)-19-cyclohexyl-10-[methyl-[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]ethyl]amino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate is sourced from PubChem (CID 67343719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).