methyl N-[(3R)-3-methoxy-1-[(2S)-2-[4-[7-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4,5,9,10-tetrahydropyren-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C45H55N7O8 — CID 160955078

About methyl N-[(3R)-3-methoxy-1-[(2S)-2-[4-[7-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4,5,9,10-tetrahydropyren-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

methyl N-[(3R)-3-methoxy-1-[(2S)-2-[4-[7-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4,5,9,10-tetrahydropyren-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 160955078) has the molecular formula C45H55N7O8 and a molecular weight of 821.98 g/mol. Its IUPAC name is methyl N-[(3R)-3-methoxy-1-[(2S)-2-[4-[7-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4,5,9,10-tetrahydropyren-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(3R)-3-methoxy-1-[(2S)-2-[4-[7-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4,5,9,10-tetrahydropyren-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 160955078
• Molecular Formula: C45H55N7O8
• Molecular Weight: 821.98 g/mol
• Exact Mass: 821.41
• IUPAC Name: methyl N-[(3R)-3-methoxy-1-[(2S)-2-[4-[7-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4,5,9,10-tetrahydropyren-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCC[C@H]1C1=NC=C(c2cc3c4c(c2)CCc2cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)[nH]5)cc(c2-4)CC3)C1)[C@@H](C)OC
• InChI: InChI=1S/C45H55N7O8/c1-24(57-3)39(49-44(55)59-5)42(53)51-15-7-9-35(51)33-21-32(22-46-33)30-17-26-11-13-28-19-31(20-29-14-12-27(18-30)37(26)38(28)29)34-23-47-41(48-34)36-10-8-16-52(36)43(54)40(25(2)58-4)50-45(56)60-6/h17-20,22-25,35-36,39-40H,7-16,21H2,1-6H3,(H,47,48)(H,49,55)(H,50,56)/t24-,25-,35+,36+,39?,40+/m1/s1
• InChIKey: CXHCOHZZHGWGTL-REMDXKGBSA-N
• XLogP: 5.30
• TPSA: 176.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.98
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3R)-3-methoxy-1-[(2S)-2-[4-[7-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4,5,9,10-tetrahydropyren-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(3R)-3-methoxy-1-[(2S)-2-[4-[7-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4,5,9,10-tetrahydropyren-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 160955078) is methyl N-[(3R)-3-methoxy-1-[(2S)-2-[4-[7-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4,5,9,10-tetrahydropyren-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(3R)-3-methoxy-1-[(2S)-2-[4-[7-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4,5,9,10-tetrahydropyren-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(3R)-3-methoxy-1-[(2S)-2-[4-[7-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4,5,9,10-tetrahydropyren-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCC[C@H]1C1=NC=C(c2cc3c4c(c2)CCc2cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)[nH]5)cc(c2-4)CC3)C1)[C@@H](C)OC.

What is the InChIKey of methyl N-[(3R)-3-methoxy-1-[(2S)-2-[4-[7-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4,5,9,10-tetrahydropyren-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The InChIKey is CXHCOHZZHGWGTL-REMDXKGBSA-N. The full InChI is InChI=1S/C45H55N7O8/c1-24(57-3)39(49-44(55)59-5)42(53)51-15-7-9-35(51)33-21-32(22-46-33)30-17-26-11-13-28-19-31(20-29-14-12-27(18-30)37(26)38(28)29)34-23-47-41(48-34)36-10-8-16-52(36)43(54)40(25(2)58-4)50-45(56)60-6/h17-20,22-25,35-36,39-40H,7-16,21H2,1-6H3,(H,47,48)(H,49,55)(H,50,56)/t24-,25-,35+,36+,39?,40+/m1/s1.

What are the key properties of methyl N-[(3R)-3-methoxy-1-[(2S)-2-[4-[7-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4,5,9,10-tetrahydropyren-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

methyl N-[(3R)-3-methoxy-1-[(2S)-2-[4-[7-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4,5,9,10-tetrahydropyren-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 821.98 g/mol, XLogP of 5.30, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(3R)-3-methoxy-1-[(2S)-2-[4-[7-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4,5,9,10-tetrahydropyren-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 160955078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).