methyl N-[(3S,6S,8aR)-3-[5-[6-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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

C45H52N8O8 — CID 67681853

About methyl N-[(3S,6S,8aR)-3-[5-[6-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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 67681853) has the molecular formula C45H52N8O8 and a molecular weight of 832.96 g/mol. Its IUPAC name is methyl N-[(3S,6S,8aR)-3-[5-[6-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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: 67681853
• Molecular Formula: C45H52N8O8
• Molecular Weight: 832.96 g/mol
• Exact Mass: 832.39
• IUPAC Name: methyl N-[(3S,6S,8aR)-3-[5-[6-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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: COC[C@H]1C[C@@H](c2nc3c(ccc4cc5c(cc43)OCc3cc(-c4cnc([C@@H]6CC[C@@H]7CC(C)[C@H](NC(=O)OC)C(=O)N76)[nH]4)ccc3-5)[nH]2)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1
• InChI: InChI=1S/C45H52N8O8/c1-22(2)37(50-44(56)59-5)42(54)52-19-24(20-58-4)14-35(52)41-47-32-11-8-25-16-31-29-10-7-26(15-27(29)21-61-36(31)17-30(25)39(32)49-41)33-18-46-40(48-33)34-12-9-28-13-23(3)38(43(55)53(28)34)51-45(57)60-6/h7-8,10-11,15-18,22-24,28,34-35,37-38H,9,12-14,19-21H2,1-6H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57)/t23?,24-,28+,34-,35-,37-,38-/m0/s1
• InChIKey: CTKSPCCOPXPQKE-MFUROBLPSA-N
• XLogP: 6.38
• TPSA: 193.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.96
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3S,6S,8aR)-3-[5-[6-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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 67681853) is methyl N-[(3S,6S,8aR)-3-[5-[6-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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 COC[C@H]1C[C@@H](c2nc3c(ccc4cc5c(cc43)OCc3cc(-c4cnc([C@@H]6CC[C@@H]7CC(C)[C@H](NC(=O)OC)C(=O)N76)[nH]4)ccc3-5)[nH]2)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1.

What is the InChIKey of methyl N-[(3S,6S,8aR)-3-[5-[6-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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 CTKSPCCOPXPQKE-MFUROBLPSA-N. The full InChI is InChI=1S/C45H52N8O8/c1-22(2)37(50-44(56)59-5)42(54)52-19-24(20-58-4)14-35(52)41-47-32-11-8-25-16-31-29-10-7-26(15-27(29)21-61-36(31)17-30(25)39(32)49-41)33-18-46-40(48-33)34-12-9-28-13-23(3)38(43(55)53(28)34)51-45(57)60-6/h7-8,10-11,15-18,22-24,28,34-35,37-38H,9,12-14,19-21H2,1-6H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57)/t23?,24-,28+,34-,35-,37-,38-/m0/s1.

What are the key properties of methyl N-[(3S,6S,8aR)-3-[5-[6-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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 832.96 g/mol, XLogP of 6.38, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(3S,6S,8aR)-3-[5-[6-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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 67681853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).