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

C44H50N8O8 — CID 67681834

IUPACmethyl N-[(3S,6S,8aR)-3-[5-[6-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)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
SMILESCC[C@H](NC(=O)OC)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
InChIInChI=1S/C44H50N8O8/c1-6-31(48-43(55)58-4)41(53)51-19-23(20-57-3)14-35(51)40-46-32-11-8-24-16-30-28-10-7-25(15-26(28)21-60-36(30)17-29(24)38(32)49-40)33-18-45-39(47-33)34-12-9-27-13-22(2)37(42(54)52(27)34)50-44(56)59-5/h7-8,10-11,15-18,22-23,27,31,34-35,37H,6,9,12-14,19-21H2,1-5H3,(H,45,47)(H,46,49)(H,48,55)(H,50,56)/t22?,23-,27+,31-,34-,35-,37-/m0/s1
InChIKeyRMAYOZDLNWEUHY-VFEVXCRCSA-N
MW818.93 g/mol
LogP6.13
Rot. Bonds9

About methyl N-[(3S,6S,8aR)-3-[5-[6-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)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)-2-(methoxycarbonylamino)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 67681834) has the molecular formula C44H50N8O8 and a molecular weight of 818.93 g/mol. Its IUPAC name is methyl N-[(3S,6S,8aR)-3-[5-[6-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)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 Namemethyl N-[(3S,6S,8aR)-3-[5-[6-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)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 CID67681834
Molecular FormulaC44H50N8O8
Molecular Weight818.93 g/mol
Exact Mass818.38
IUPAC Namemethyl N-[(3S,6S,8aR)-3-[5-[6-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)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
SMILESCC[C@H](NC(=O)OC)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
InChIInChI=1S/C44H50N8O8/c1-6-31(48-43(55)58-4)41(53)51-19-23(20-57-3)14-35(51)40-46-32-11-8-24-16-30-28-10-7-25(15-26(28)21-60-36(30)17-29(24)38(32)49-40)33-18-45-39(47-33)34-12-9-27-13-22(2)37(42(54)52(27)34)50-44(56)59-5/h7-8,10-11,15-18,22-23,27,31,34-35,37H,6,9,12-14,19-21H2,1-5H3,(H,45,47)(H,46,49)(H,48,55)(H,50,56)/t22?,23-,27+,31-,34-,35-,37-/m0/s1
InChIKeyRMAYOZDLNWEUHY-VFEVXCRCSA-N
XLogP6.13
TPSA193.10 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.93
LogP ≤ 56.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze methyl N-[(3S,6S,8aR)-3-[5-[6-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(3S,6S,8aR)-3-[5-[6-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)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)-2-(methoxycarbonylamino)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 67681834) is methyl N-[(3S,6S,8aR)-3-[5-[6-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)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)-2-(methoxycarbonylamino)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)-2-(methoxycarbonylamino)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 CC[C@H](NC(=O)OC)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.
What is the InChIKey of methyl N-[(3S,6S,8aR)-3-[5-[6-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)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 RMAYOZDLNWEUHY-VFEVXCRCSA-N. The full InChI is InChI=1S/C44H50N8O8/c1-6-31(48-43(55)58-4)41(53)51-19-23(20-57-3)14-35(51)40-46-32-11-8-24-16-30-28-10-7-25(15-26(28)21-60-36(30)17-29(24)38(32)49-40)33-18-45-39(47-33)34-12-9-27-13-22(2)37(42(54)52(27)34)50-44(56)59-5/h7-8,10-11,15-18,22-23,27,31,34-35,37H,6,9,12-14,19-21H2,1-5H3,(H,45,47)(H,46,49)(H,48,55)(H,50,56)/t22?,23-,27+,31-,34-,35-,37-/m0/s1.
What are the key properties of methyl N-[(3S,6S,8aR)-3-[5-[6-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)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)-2-(methoxycarbonylamino)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 818.93 g/mol, XLogP of 6.13, 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)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 67681834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).