[(1S)-2-[(2S,4R)-2-[5-[3-[2-[(2S,4R)-1-[(2S)-2-(carboxyamino)-2-(oxan-4-yl)acetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[a]xanthen-9-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid

C47H48F2N8O10 — CID 138592213

IUPAC[(1S)-2-[(2S,4R)-2-[5-[3-[2-[(2S,4R)-1-[(2S)-2-(carboxyamino)-2-(oxan-4-yl)acetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[a]xanthen-9-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid
SMILESO=C(O)N[C@H](C(=O)N1C[C@H](F)C[C@H]1c1ncc(-c2ccc3c(ccc4oc5cc(-c6cnc([C@@H]7C[C@@H](F)CN7C(=O)[C@@H](NC(=O)O)C7CCOCC7)[nH]6)ccc5c(=O)c43)c2)[nH]1)C1CCOCC1
InChIInChI=1S/C47H48F2N8O10/c48-28-17-34(56(21-28)44(59)39(54-46(61)62)23-7-11-65-12-8-23)42-50-19-32(52-42)26-1-4-30-25(15-26)3-6-36-38(30)41(58)31-5-2-27(16-37(31)67-36)33-20-51-43(53-33)35-18-29(49)22-57(35)45(60)40(55-47(63)64)24-9-13-66-14-10-24/h1-6,15-16,19-20,23-24,28-29,34-35,39-40,54-55H,7-14,17-18,21-22H2,(H,50,52)(H,51,53)(H,61,62)(H,63,64)/t28-,29-,34+,35+,39+,40+/m1/s1
InChIKeyDSDBMTNDEPIRCZ-BXTQODPWSA-N
MW922.94 g/mol
LogP6.23
Rot. Bonds10

About [(1S)-2-[(2S,4R)-2-[5-[3-[2-[(2S,4R)-1-[(2S)-2-(carboxyamino)-2-(oxan-4-yl)acetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[a]xanthen-9-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid

[(1S)-2-[(2S,4R)-2-[5-[3-[2-[(2S,4R)-1-[(2S)-2-(carboxyamino)-2-(oxan-4-yl)acetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[a]xanthen-9-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid (PubChem CID 138592213) has the molecular formula C47H48F2N8O10 and a molecular weight of 922.94 g/mol. Its IUPAC name is [(1S)-2-[(2S,4R)-2-[5-[3-[2-[(2S,4R)-1-[(2S)-2-(carboxyamino)-2-(oxan-4-yl)acetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[a]xanthen-9-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid.

Molecular Properties

Compound Name[(1S)-2-[(2S,4R)-2-[5-[3-[2-[(2S,4R)-1-[(2S)-2-(carboxyamino)-2-(oxan-4-yl)acetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[a]xanthen-9-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid
PubChem CID138592213
Molecular FormulaC47H48F2N8O10
Molecular Weight922.94 g/mol
Exact Mass922.35
IUPAC Name[(1S)-2-[(2S,4R)-2-[5-[3-[2-[(2S,4R)-1-[(2S)-2-(carboxyamino)-2-(oxan-4-yl)acetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[a]xanthen-9-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid
SMILESO=C(O)N[C@H](C(=O)N1C[C@H](F)C[C@H]1c1ncc(-c2ccc3c(ccc4oc5cc(-c6cnc([C@@H]7C[C@@H](F)CN7C(=O)[C@@H](NC(=O)O)C7CCOCC7)[nH]6)ccc5c(=O)c43)c2)[nH]1)C1CCOCC1
InChIInChI=1S/C47H48F2N8O10/c48-28-17-34(56(21-28)44(59)39(54-46(61)62)23-7-11-65-12-8-23)42-50-19-32(52-42)26-1-4-30-25(15-26)3-6-36-38(30)41(58)31-5-2-27(16-37(31)67-36)33-20-51-43(53-33)35-18-29(49)22-57(35)45(60)40(55-47(63)64)24-9-13-66-14-10-24/h1-6,15-16,19-20,23-24,28-29,34-35,39-40,54-55H,7-14,17-18,21-22H2,(H,50,52)(H,51,53)(H,61,62)(H,63,64)/t28-,29-,34+,35+,39+,40+/m1/s1
InChIKeyDSDBMTNDEPIRCZ-BXTQODPWSA-N
XLogP6.23
TPSA245.31 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500922.94
LogP ≤ 56.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1S)-2-[(2S,4R)-2-[5-[3-[2-[(2S,4R)-1-[(2S)-2-(carboxyamino)-2-(oxan-4-yl)acetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[a]xanthen-9-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[(2S,4R)-2-[5-[3-[2-[(2S,4R)-1-[(2S)-2-(carboxyamino)-2-(oxan-4-yl)acetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[a]xanthen-9-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid?
The IUPAC name of [(1S)-2-[(2S,4R)-2-[5-[3-[2-[(2S,4R)-1-[(2S)-2-(carboxyamino)-2-(oxan-4-yl)acetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[a]xanthen-9-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid (CID 138592213) is [(1S)-2-[(2S,4R)-2-[5-[3-[2-[(2S,4R)-1-[(2S)-2-(carboxyamino)-2-(oxan-4-yl)acetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[a]xanthen-9-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid.
What is the SMILES notation for [(1S)-2-[(2S,4R)-2-[5-[3-[2-[(2S,4R)-1-[(2S)-2-(carboxyamino)-2-(oxan-4-yl)acetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[a]xanthen-9-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid?
The canonical SMILES for [(1S)-2-[(2S,4R)-2-[5-[3-[2-[(2S,4R)-1-[(2S)-2-(carboxyamino)-2-(oxan-4-yl)acetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[a]xanthen-9-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid is O=C(O)N[C@H](C(=O)N1C[C@H](F)C[C@H]1c1ncc(-c2ccc3c(ccc4oc5cc(-c6cnc([C@@H]7C[C@@H](F)CN7C(=O)[C@@H](NC(=O)O)C7CCOCC7)[nH]6)ccc5c(=O)c43)c2)[nH]1)C1CCOCC1.
What is the InChIKey of [(1S)-2-[(2S,4R)-2-[5-[3-[2-[(2S,4R)-1-[(2S)-2-(carboxyamino)-2-(oxan-4-yl)acetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[a]xanthen-9-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid?
The InChIKey is DSDBMTNDEPIRCZ-BXTQODPWSA-N. The full InChI is InChI=1S/C47H48F2N8O10/c48-28-17-34(56(21-28)44(59)39(54-46(61)62)23-7-11-65-12-8-23)42-50-19-32(52-42)26-1-4-30-25(15-26)3-6-36-38(30)41(58)31-5-2-27(16-37(31)67-36)33-20-51-43(53-33)35-18-29(49)22-57(35)45(60)40(55-47(63)64)24-9-13-66-14-10-24/h1-6,15-16,19-20,23-24,28-29,34-35,39-40,54-55H,7-14,17-18,21-22H2,(H,50,52)(H,51,53)(H,61,62)(H,63,64)/t28-,29-,34+,35+,39+,40+/m1/s1.
What are the key properties of [(1S)-2-[(2S,4R)-2-[5-[3-[2-[(2S,4R)-1-[(2S)-2-(carboxyamino)-2-(oxan-4-yl)acetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[a]xanthen-9-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid?
[(1S)-2-[(2S,4R)-2-[5-[3-[2-[(2S,4R)-1-[(2S)-2-(carboxyamino)-2-(oxan-4-yl)acetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[a]xanthen-9-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid has a molecular weight of 922.94 g/mol, XLogP of 6.23, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[(2S,4R)-2-[5-[3-[2-[(2S,4R)-1-[(2S)-2-(carboxyamino)-2-(oxan-4-yl)acetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[a]xanthen-9-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid is sourced from PubChem (CID 138592213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).