methyl N-[8-[[5-[1-fluoro-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-methoxycyclohexa-2,4-dien-1-yl)-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]methyl]-3-methyl-5-oxoundecan-4-yl]carbamate

C54H69FN8O8 — CID 123148868

About methyl N-[8-[[5-[1-fluoro-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-methoxycyclohexa-2,4-dien-1-yl)-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]methyl]-3-methyl-5-oxoundecan-4-yl]carbamate

methyl N-[8-[[5-[1-fluoro-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-methoxycyclohexa-2,4-dien-1-yl)-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]methyl]-3-methyl-5-oxoundecan-4-yl]carbamate (PubChem CID 123148868) has the molecular formula C54H69FN8O8 and a molecular weight of 977.19 g/mol. Its IUPAC name is methyl N-[8-[[5-[1-fluoro-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-methoxycyclohexa-2,4-dien-1-yl)-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]methyl]-3-methyl-5-oxoundecan-4-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[8-[[5-[1-fluoro-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-methoxycyclohexa-2,4-dien-1-yl)-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]methyl]-3-methyl-5-oxoundecan-4-yl]carbamate
• PubChem CID: 123148868
• Molecular Formula: C54H69FN8O8
• Molecular Weight: 977.19 g/mol
• Exact Mass: 976.52
• IUPAC Name: methyl N-[8-[[5-[1-fluoro-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-methoxycyclohexa-2,4-dien-1-yl)-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]methyl]-3-methyl-5-oxoundecan-4-yl]carbamate
• SMILES: CCCC(CCC(=O)C(NC(=O)OC)C(C)CC)Cc1ncc(-c2ccc3c(c2)cc2n3C(C3C=C(OC)C=CC3)OC3=C2C(F)CC(c2cnc(C4CCCN4C(=O)C(NC(=O)OC)C(C)C)[nH]2)=C3)[nH]1
• InChI: InChI=1S/C54H69FN8O8/c1-9-13-32(17-20-44(64)49(31(5)10-2)61-54(67)70-8)22-46-56-28-39(58-46)33-18-19-41-36(23-33)26-43-47-38(55)25-35(27-45(47)71-52(63(41)43)34-14-11-15-37(24-34)68-6)40-29-57-50(59-40)42-16-12-21-62(42)51(65)48(30(3)4)60-53(66)69-7/h11,15,18-19,23-24,26-32,34,38,42,48-49,52H,9-10,12-14,16-17,20-22,25H2,1-8H3,(H,56,58)(H,57,59)(H,60,66)(H,61,67)
• InChIKey: UHQOHYMYVXZBAH-UHFFFAOYSA-N
• XLogP: 10.05
• TPSA: 194.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	977.19
LogP ≤ 5	10.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl N-[8-[[5-[1-fluoro-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-methoxycyclohexa-2,4-dien-1-yl)-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]methyl]-3-methyl-5-oxoundecan-4-yl]carbamate?

The IUPAC name of methyl N-[8-[[5-[1-fluoro-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-methoxycyclohexa-2,4-dien-1-yl)-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]methyl]-3-methyl-5-oxoundecan-4-yl]carbamate (CID 123148868) is methyl N-[8-[[5-[1-fluoro-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-methoxycyclohexa-2,4-dien-1-yl)-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]methyl]-3-methyl-5-oxoundecan-4-yl]carbamate.

What is the SMILES notation for methyl N-[8-[[5-[1-fluoro-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-methoxycyclohexa-2,4-dien-1-yl)-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]methyl]-3-methyl-5-oxoundecan-4-yl]carbamate?

The canonical SMILES for methyl N-[8-[[5-[1-fluoro-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-methoxycyclohexa-2,4-dien-1-yl)-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]methyl]-3-methyl-5-oxoundecan-4-yl]carbamate is CCCC(CCC(=O)C(NC(=O)OC)C(C)CC)Cc1ncc(-c2ccc3c(c2)cc2n3C(C3C=C(OC)C=CC3)OC3=C2C(F)CC(c2cnc(C4CCCN4C(=O)C(NC(=O)OC)C(C)C)[nH]2)=C3)[nH]1.

What is the InChIKey of methyl N-[8-[[5-[1-fluoro-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-methoxycyclohexa-2,4-dien-1-yl)-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]methyl]-3-methyl-5-oxoundecan-4-yl]carbamate?

The InChIKey is UHQOHYMYVXZBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H69FN8O8/c1-9-13-32(17-20-44(64)49(31(5)10-2)61-54(67)70-8)22-46-56-28-39(58-46)33-18-19-41-36(23-33)26-43-47-38(55)25-35(27-45(47)71-52(63(41)43)34-14-11-15-37(24-34)68-6)40-29-57-50(59-40)42-16-12-21-62(42)51(65)48(30(3)4)60-53(66)69-7/h11,15,18-19,23-24,26-32,34,38,42,48-49,52H,9-10,12-14,16-17,20-22,25H2,1-8H3,(H,56,58)(H,57,59)(H,60,66)(H,61,67).

What are the key properties of methyl N-[8-[[5-[1-fluoro-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-methoxycyclohexa-2,4-dien-1-yl)-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]methyl]-3-methyl-5-oxoundecan-4-yl]carbamate?

methyl N-[8-[[5-[1-fluoro-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-methoxycyclohexa-2,4-dien-1-yl)-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]methyl]-3-methyl-5-oxoundecan-4-yl]carbamate has a molecular weight of 977.19 g/mol, XLogP of 10.05, 19 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[8-[[5-[1-fluoro-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-methoxycyclohexa-2,4-dien-1-yl)-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]methyl]-3-methyl-5-oxoundecan-4-yl]carbamate is sourced from PubChem (CID 123148868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).