methyl N-[(2S,3S)-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[fluorene-9,3'-oxetane]-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate

C45H56N8O7 — CID 144874499

About methyl N-[(2S,3S)-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[fluorene-9,3'-oxetane]-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate

methyl N-[(2S,3S)-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[fluorene-9,3'-oxetane]-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 144874499) has the molecular formula C45H56N8O7 and a molecular weight of 820.99 g/mol. Its IUPAC name is methyl N-[(2S,3S)-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[fluorene-9,3'-oxetane]-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S,3S)-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[fluorene-9,3'-oxetane]-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 144874499
• Molecular Formula: C45H56N8O7
• Molecular Weight: 820.99 g/mol
• Exact Mass: 820.43
• IUPAC Name: methyl N-[(2S,3S)-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[fluorene-9,3'-oxetane]-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CC[C@H](C)[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)C2(COC2)c2cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)[C@@H](C)CC)[nH]4)ccc2-3)[nH]1
• InChI: InChI=1S/C45H56N8O7/c1-7-25(3)37(50-43(56)58-5)41(54)52-17-9-11-35(52)39-46-21-33(48-39)27-13-15-29-30-16-14-28(20-32(30)45(23-60-24-45)31(29)19-27)34-22-47-40(49-34)36-12-10-18-53(36)42(55)38(26(4)8-2)51-44(57)59-6/h13-16,19-22,25-26,35-38H,7-12,17-18,23-24H2,1-6H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57)/t25-,26-,35-,36-,37-,38-/m0/s1
• InChIKey: RFAGFBMTGXQXJT-WQIINBNLSA-N
• XLogP: 6.63
• TPSA: 183.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.99
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3S)-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[fluorene-9,3'-oxetane]-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S,3S)-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[fluorene-9,3'-oxetane]-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate (CID 144874499) is methyl N-[(2S,3S)-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[fluorene-9,3'-oxetane]-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S,3S)-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[fluorene-9,3'-oxetane]-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S,3S)-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[fluorene-9,3'-oxetane]-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate is CC[C@H](C)[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)C2(COC2)c2cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)[C@@H](C)CC)[nH]4)ccc2-3)[nH]1.

What is the InChIKey of methyl N-[(2S,3S)-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[fluorene-9,3'-oxetane]-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is RFAGFBMTGXQXJT-WQIINBNLSA-N. The full InChI is InChI=1S/C45H56N8O7/c1-7-25(3)37(50-43(56)58-5)41(54)52-17-9-11-35(52)39-46-21-33(48-39)27-13-15-29-30-16-14-28(20-32(30)45(23-60-24-45)31(29)19-27)34-22-47-40(49-34)36-12-10-18-53(36)42(55)38(26(4)8-2)51-44(57)59-6/h13-16,19-22,25-26,35-38H,7-12,17-18,23-24H2,1-6H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57)/t25-,26-,35-,36-,37-,38-/m0/s1.

What are the key properties of methyl N-[(2S,3S)-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[fluorene-9,3'-oxetane]-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

methyl N-[(2S,3S)-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[fluorene-9,3'-oxetane]-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 820.99 g/mol, XLogP of 6.63, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S,3S)-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[fluorene-9,3'-oxetane]-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 144874499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).