[2-[6-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-2-oxoethyl] (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylate

C43H51N5O9 — CID 118569542

About [2-[6-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-2-oxoethyl] (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylate

[2-[6-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-2-oxoethyl] (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylate (PubChem CID 118569542) has the molecular formula C43H51N5O9 and a molecular weight of 781.91 g/mol. Its IUPAC name is [2-[6-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-2-oxoethyl] (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: [2-[6-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-2-oxoethyl] (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylate
• PubChem CID: 118569542
• Molecular Formula: C43H51N5O9
• Molecular Weight: 781.91 g/mol
• Exact Mass: 781.37
• IUPAC Name: [2-[6-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-2-oxoethyl] (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylate
• SMILES: COC(=O)N[C@H](C(=O)N1[C@@H](C)CC[C@H]1C(=O)OCC(=O)c1ccc2c(c1)COc1cc3c(ccc4[nH]c([C@@H]5C[C@H](C)CN5C(=O)OC(C)(C)C)nc43)cc1-2)C(C)C
• InChI: InChI=1S/C43H51N5O9/c1-22(2)36(46-41(52)54-8)39(50)48-24(4)9-14-32(48)40(51)56-21-34(49)26-10-12-28-27(16-26)20-55-35-18-29-25(17-30(28)35)11-13-31-37(29)45-38(44-31)33-15-23(3)19-47(33)42(53)57-43(5,6)7/h10-13,16-18,22-24,32-33,36H,9,14-15,19-21H2,1-8H3,(H,44,45)(H,46,52)/t23-,24-,32-,33-,36-/m0/s1
• InChIKey: GOJZASJJEHVZNT-RSCHTPLASA-N
• XLogP: 7.08
• TPSA: 169.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.91
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[6-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-2-oxoethyl] (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylate?

The IUPAC name of [2-[6-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-2-oxoethyl] (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylate (CID 118569542) is [2-[6-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-2-oxoethyl] (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylate.

What is the SMILES notation for [2-[6-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-2-oxoethyl] (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylate?

The canonical SMILES for [2-[6-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-2-oxoethyl] (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylate is COC(=O)N[C@H](C(=O)N1[C@@H](C)CC[C@H]1C(=O)OCC(=O)c1ccc2c(c1)COc1cc3c(ccc4[nH]c([C@@H]5C[C@H](C)CN5C(=O)OC(C)(C)C)nc43)cc1-2)C(C)C.

What is the InChIKey of [2-[6-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-2-oxoethyl] (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylate?

The InChIKey is GOJZASJJEHVZNT-RSCHTPLASA-N. The full InChI is InChI=1S/C43H51N5O9/c1-22(2)36(46-41(52)54-8)39(50)48-24(4)9-14-32(48)40(51)56-21-34(49)26-10-12-28-27(16-26)20-55-35-18-29-25(17-30(28)35)11-13-31-37(29)45-38(44-31)33-15-23(3)19-47(33)42(53)57-43(5,6)7/h10-13,16-18,22-24,32-33,36H,9,14-15,19-21H2,1-8H3,(H,44,45)(H,46,52)/t23-,24-,32-,33-,36-/m0/s1.

What are the key properties of [2-[6-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-2-oxoethyl] (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylate?

[2-[6-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-2-oxoethyl] (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylate has a molecular weight of 781.91 g/mol, XLogP of 7.08, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[6-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-2-oxoethyl] (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 118569542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).