methyl N-[(2S)-1-[(5S)-2-[17-[2-[(2S,4S)-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6λ5-ioda-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-ylidene]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C38H44IN7O5 — CID 163525786

About methyl N-[(2S)-1-[(5S)-2-[17-[2-[(2S,4S)-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6λ5-ioda-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-ylidene]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(5S)-2-[17-[2-[(2S,4S)-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6λ5-ioda-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-ylidene]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 163525786) has the molecular formula C38H44IN7O5 and a molecular weight of 805.72 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(5S)-2-[17-[2-[(2S,4S)-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6λ5-ioda-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-ylidene]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(5S)-2-[17-[2-[(2S,4S)-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6λ5-ioda-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-ylidene]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 163525786
• Molecular Formula: C38H44IN7O5
• Molecular Weight: 805.72 g/mol
• Exact Mass: 805.24
• IUPAC Name: methyl N-[(2S)-1-[(5S)-2-[17-[2-[(2S,4S)-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6λ5-ioda-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-ylidene]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC[C@@H]1CN[C@H](c2ncc(-c3ccc4c(c3)COc3cc5c6c(ccc5cc3-4)N=I(=C3/CC[C@H](C)N3C(=O)[C@@H](NC(=O)OC)C(C)C)\N6)[nH]2)C1
• InChI: InChI=1S/C38H44IN7O5/c1-20(2)34(43-38(48)50-5)37(47)46-21(3)6-11-33(46)39-44-29-10-8-23-14-28-26-9-7-24(13-25(26)19-51-32(28)15-27(23)35(29)45-39)31-17-41-36(42-31)30-12-22(16-40-30)18-49-4/h7-10,13-15,17,20-22,30,34,40H,6,11-12,16,18-19H2,1-5H3,(H,41,42)(H,43,48)(H,44,45)/t21-,22-,30-,34-/m0/s1
• InChIKey: DOQFOGQCEWDXIN-WEBMSZMISA-N
• XLogP: 7.27
• TPSA: 142.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.72
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(5S)-2-[17-[2-[(2S,4S)-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6λ5-ioda-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-ylidene]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(5S)-2-[17-[2-[(2S,4S)-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6λ5-ioda-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-ylidene]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 163525786) is methyl N-[(2S)-1-[(5S)-2-[17-[2-[(2S,4S)-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6λ5-ioda-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-ylidene]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(5S)-2-[17-[2-[(2S,4S)-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6λ5-ioda-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-ylidene]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(5S)-2-[17-[2-[(2S,4S)-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6λ5-ioda-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-ylidene]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC[C@@H]1CN[C@H](c2ncc(-c3ccc4c(c3)COc3cc5c6c(ccc5cc3-4)N=I(=C3/CC[C@H](C)N3C(=O)[C@@H](NC(=O)OC)C(C)C)\N6)[nH]2)C1.

What is the InChIKey of methyl N-[(2S)-1-[(5S)-2-[17-[2-[(2S,4S)-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6λ5-ioda-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-ylidene]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is DOQFOGQCEWDXIN-WEBMSZMISA-N. The full InChI is InChI=1S/C38H44IN7O5/c1-20(2)34(43-38(48)50-5)37(47)46-21(3)6-11-33(46)39-44-29-10-8-23-14-28-26-9-7-24(13-25(26)19-51-32(28)15-27(23)35(29)45-39)31-17-41-36(42-31)30-12-22(16-40-30)18-49-4/h7-10,13-15,17,20-22,30,34,40H,6,11-12,16,18-19H2,1-5H3,(H,41,42)(H,43,48)(H,44,45)/t21-,22-,30-,34-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(5S)-2-[17-[2-[(2S,4S)-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6λ5-ioda-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-ylidene]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(5S)-2-[17-[2-[(2S,4S)-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6λ5-ioda-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-ylidene]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 805.72 g/mol, XLogP of 7.27, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(5S)-2-[17-[2-[(2S,4S)-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6λ5-ioda-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-ylidene]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 163525786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).