methyl N-[(3S,6S,8aR)-3-[5-[6-[(2S,4S)-1-[(2S,3R)-3-methoxy-2-(1-methoxyethenylamino)butanoyl]-4-(methoxymethyl)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]-1H-imidazol-2-yl]-7-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate

C46H54N8O8 — CID 67681900

About methyl N-[(3S,6S,8aR)-3-[5-[6-[(2S,4S)-1-[(2S,3R)-3-methoxy-2-(1-methoxyethenylamino)butanoyl]-4-(methoxymethyl)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]-1H-imidazol-2-yl]-7-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate

methyl N-[(3S,6S,8aR)-3-[5-[6-[(2S,4S)-1-[(2S,3R)-3-methoxy-2-(1-methoxyethenylamino)butanoyl]-4-(methoxymethyl)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]-1H-imidazol-2-yl]-7-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate (PubChem CID 67681900) has the molecular formula C46H54N8O8 and a molecular weight of 846.99 g/mol. Its IUPAC name is methyl N-[(3S,6S,8aR)-3-[5-[6-[(2S,4S)-1-[(2S,3R)-3-methoxy-2-(1-methoxyethenylamino)butanoyl]-4-(methoxymethyl)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]-1H-imidazol-2-yl]-7-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(3S,6S,8aR)-3-[5-[6-[(2S,4S)-1-[(2S,3R)-3-methoxy-2-(1-methoxyethenylamino)butanoyl]-4-(methoxymethyl)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]-1H-imidazol-2-yl]-7-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate
• PubChem CID: 67681900
• Molecular Formula: C46H54N8O8
• Molecular Weight: 846.99 g/mol
• Exact Mass: 846.41
• IUPAC Name: methyl N-[(3S,6S,8aR)-3-[5-[6-[(2S,4S)-1-[(2S,3R)-3-methoxy-2-(1-methoxyethenylamino)butanoyl]-4-(methoxymethyl)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]-1H-imidazol-2-yl]-7-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate
• SMILES: C=C(N[C@H](C(=O)N1C[C@@H](COC)C[C@H]1c1nc2c(ccc3cc4c(cc32)OCc2cc(-c3cnc([C@@H]5CC[C@@H]6CC(C)[C@H](NC(=O)OC)C(=O)N65)[nH]3)ccc2-4)[nH]1)[C@@H](C)OC)OC
• InChI: InChI=1S/C46H54N8O8/c1-23-14-30-10-13-36(54(30)45(56)39(23)52-46(57)61-7)42-47-19-35(50-42)28-8-11-31-29(16-28)22-62-38-18-32-27(17-33(31)38)9-12-34-41(32)51-43(49-34)37-15-26(21-58-4)20-53(37)44(55)40(24(2)59-5)48-25(3)60-6/h8-9,11-12,16-19,23-24,26,30,36-37,39-40,48H,3,10,13-15,20-22H2,1-2,4-7H3,(H,47,50)(H,49,51)(H,52,57)/t23?,24-,26+,30-,36+,37+,39+,40+/m1/s1
• InChIKey: QVDSPLCLXRIQCC-FTTDTFODSA-N
• XLogP: 6.11
• TPSA: 185.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	846.99
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3S,6S,8aR)-3-[5-[6-[(2S,4S)-1-[(2S,3R)-3-methoxy-2-(1-methoxyethenylamino)butanoyl]-4-(methoxymethyl)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]-1H-imidazol-2-yl]-7-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate?

The IUPAC name of methyl N-[(3S,6S,8aR)-3-[5-[6-[(2S,4S)-1-[(2S,3R)-3-methoxy-2-(1-methoxyethenylamino)butanoyl]-4-(methoxymethyl)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]-1H-imidazol-2-yl]-7-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate (CID 67681900) is methyl N-[(3S,6S,8aR)-3-[5-[6-[(2S,4S)-1-[(2S,3R)-3-methoxy-2-(1-methoxyethenylamino)butanoyl]-4-(methoxymethyl)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]-1H-imidazol-2-yl]-7-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate.

What is the SMILES notation for methyl N-[(3S,6S,8aR)-3-[5-[6-[(2S,4S)-1-[(2S,3R)-3-methoxy-2-(1-methoxyethenylamino)butanoyl]-4-(methoxymethyl)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]-1H-imidazol-2-yl]-7-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate?

The canonical SMILES for methyl N-[(3S,6S,8aR)-3-[5-[6-[(2S,4S)-1-[(2S,3R)-3-methoxy-2-(1-methoxyethenylamino)butanoyl]-4-(methoxymethyl)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]-1H-imidazol-2-yl]-7-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate is C=C(N[C@H](C(=O)N1C[C@@H](COC)C[C@H]1c1nc2c(ccc3cc4c(cc32)OCc2cc(-c3cnc([C@@H]5CC[C@@H]6CC(C)[C@H](NC(=O)OC)C(=O)N65)[nH]3)ccc2-4)[nH]1)[C@@H](C)OC)OC.

What is the InChIKey of methyl N-[(3S,6S,8aR)-3-[5-[6-[(2S,4S)-1-[(2S,3R)-3-methoxy-2-(1-methoxyethenylamino)butanoyl]-4-(methoxymethyl)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]-1H-imidazol-2-yl]-7-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate?

The InChIKey is QVDSPLCLXRIQCC-FTTDTFODSA-N. The full InChI is InChI=1S/C46H54N8O8/c1-23-14-30-10-13-36(54(30)45(56)39(23)52-46(57)61-7)42-47-19-35(50-42)28-8-11-31-29(16-28)22-62-38-18-32-27(17-33(31)38)9-12-34-41(32)51-43(49-34)37-15-26(21-58-4)20-53(37)44(55)40(24(2)59-5)48-25(3)60-6/h8-9,11-12,16-19,23-24,26,30,36-37,39-40,48H,3,10,13-15,20-22H2,1-2,4-7H3,(H,47,50)(H,49,51)(H,52,57)/t23?,24-,26+,30-,36+,37+,39+,40+/m1/s1.

What are the key properties of methyl N-[(3S,6S,8aR)-3-[5-[6-[(2S,4S)-1-[(2S,3R)-3-methoxy-2-(1-methoxyethenylamino)butanoyl]-4-(methoxymethyl)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]-1H-imidazol-2-yl]-7-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate?

methyl N-[(3S,6S,8aR)-3-[5-[6-[(2S,4S)-1-[(2S,3R)-3-methoxy-2-(1-methoxyethenylamino)butanoyl]-4-(methoxymethyl)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]-1H-imidazol-2-yl]-7-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate has a molecular weight of 846.99 g/mol, XLogP of 6.11, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(3S,6S,8aR)-3-[5-[6-[(2S,4S)-1-[(2S,3R)-3-methoxy-2-(1-methoxyethenylamino)butanoyl]-4-(methoxymethyl)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]-1H-imidazol-2-yl]-7-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate is sourced from PubChem (CID 67681900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).