methyl N-[(1S)-2-[(2S,4R)-4-fluoro-2-[4-[3-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[a]xanthen-9-yl]-5-methyl-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

C50H54F2N8O10 — CID 138606309

About methyl N-[(1S)-2-[(2S,4R)-4-fluoro-2-[4-[3-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[a]xanthen-9-yl]-5-methyl-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

methyl N-[(1S)-2-[(2S,4R)-4-fluoro-2-[4-[3-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[a]xanthen-9-yl]-5-methyl-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 138606309) has the molecular formula C50H54F2N8O10 and a molecular weight of 965.02 g/mol. Its IUPAC name is methyl N-[(1S)-2-[(2S,4R)-4-fluoro-2-[4-[3-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[a]xanthen-9-yl]-5-methyl-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-2-[(2S,4R)-4-fluoro-2-[4-[3-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[a]xanthen-9-yl]-5-methyl-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• PubChem CID: 138606309
• Molecular Formula: C50H54F2N8O10
• Molecular Weight: 965.02 g/mol
• Exact Mass: 964.39
• IUPAC Name: methyl N-[(1S)-2-[(2S,4R)-4-fluoro-2-[4-[3-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[a]xanthen-9-yl]-5-methyl-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1C[C@H](F)C[C@H]1c1ncc(-c2ccc3c(ccc4oc5cc(-c6nc([C@@H]7C[C@@H](F)CN7C(=O)[C@@H](NC(=O)OC)C7CCOCC7)[nH]c6C)ccc5c(=O)c43)c2)[nH]1)C1CCOCC1
• InChI: InChI=1S/C50H54F2N8O10/c1-25-41(56-46(54-25)37-21-32(52)24-60(37)48(63)43(58-50(65)67-3)27-12-16-69-17-13-27)30-5-8-34-39(19-30)70-38-9-6-28-18-29(4-7-33(28)40(38)44(34)61)35-22-53-45(55-35)36-20-31(51)23-59(36)47(62)42(57-49(64)66-2)26-10-14-68-15-11-26/h4-9,18-19,22,26-27,31-32,36-37,42-43H,10-17,20-21,23-24H2,1-3H3,(H,53,55)(H,54,56)(H,57,64)(H,58,65)/t31-,32-,36+,37+,42+,43+/m1/s1
• InChIKey: JKQPXBWAZARBGY-FCAKHQJISA-N
• XLogP: 6.71
• TPSA: 223.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	965.02
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-2-[(2S,4R)-4-fluoro-2-[4-[3-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[a]xanthen-9-yl]-5-methyl-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[(1S)-2-[(2S,4R)-4-fluoro-2-[4-[3-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[a]xanthen-9-yl]-5-methyl-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 138606309) is methyl N-[(1S)-2-[(2S,4R)-4-fluoro-2-[4-[3-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[a]xanthen-9-yl]-5-methyl-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[(1S)-2-[(2S,4R)-4-fluoro-2-[4-[3-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[a]xanthen-9-yl]-5-methyl-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[(1S)-2-[(2S,4R)-4-fluoro-2-[4-[3-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[a]xanthen-9-yl]-5-methyl-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is COC(=O)N[C@H](C(=O)N1C[C@H](F)C[C@H]1c1ncc(-c2ccc3c(ccc4oc5cc(-c6nc([C@@H]7C[C@@H](F)CN7C(=O)[C@@H](NC(=O)OC)C7CCOCC7)[nH]c6C)ccc5c(=O)c43)c2)[nH]1)C1CCOCC1.

What is the InChIKey of methyl N-[(1S)-2-[(2S,4R)-4-fluoro-2-[4-[3-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[a]xanthen-9-yl]-5-methyl-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The InChIKey is JKQPXBWAZARBGY-FCAKHQJISA-N. The full InChI is InChI=1S/C50H54F2N8O10/c1-25-41(56-46(54-25)37-21-32(52)24-60(37)48(63)43(58-50(65)67-3)27-12-16-69-17-13-27)30-5-8-34-39(19-30)70-38-9-6-28-18-29(4-7-33(28)40(38)44(34)61)35-22-53-45(55-35)36-20-31(51)23-59(36)47(62)42(57-49(64)66-2)26-10-14-68-15-11-26/h4-9,18-19,22,26-27,31-32,36-37,42-43H,10-17,20-21,23-24H2,1-3H3,(H,53,55)(H,54,56)(H,57,64)(H,58,65)/t31-,32-,36+,37+,42+,43+/m1/s1.

What are the key properties of methyl N-[(1S)-2-[(2S,4R)-4-fluoro-2-[4-[3-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[a]xanthen-9-yl]-5-methyl-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

methyl N-[(1S)-2-[(2S,4R)-4-fluoro-2-[4-[3-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[a]xanthen-9-yl]-5-methyl-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 965.02 g/mol, XLogP of 6.71, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-2-[(2S,4R)-4-fluoro-2-[4-[3-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[a]xanthen-9-yl]-5-methyl-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 138606309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).