5-[1-fluoro-3,10-bis[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-6-yl]thiophene-2-carboxylic acid

C48H52FN9O9S — CID 77107883

IUPAC5-[1-fluoro-3,10-bis[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-6-yl]thiophene-2-carboxylic acid
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c3c(c2)OC(c2ccc(C(=O)O)s2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
InChIInChI=1S/C48H52FN9O9S/c1-23(2)39(54-47(63)65-5)43(59)56-15-7-9-32(56)41-50-21-29(52-41)25-11-12-31-27(17-25)19-34-38-28(49)18-26(20-35(38)67-45(58(31)34)36-13-14-37(68-36)46(61)62)30-22-51-42(53-30)33-10-8-16-57(33)44(60)40(24(3)4)55-48(64)66-6/h11-14,17-24,32-33,39-40,45H,7-10,15-16H2,1-6H3,(H,50,52)(H,51,53)(H,54,63)(H,55,64)(H,61,62)/t32-,33-,39-,40-,45?/m0/s1
InChIKeySHVCHVSKFLRYFI-QLQSFFSXSA-N
MW950.06 g/mol
LogP8.01
Rot. Bonds12

About 5-[1-fluoro-3,10-bis[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-6-yl]thiophene-2-carboxylic acid

5-[1-fluoro-3,10-bis[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-6-yl]thiophene-2-carboxylic acid (PubChem CID 77107883) has the molecular formula C48H52FN9O9S and a molecular weight of 950.06 g/mol. Its IUPAC name is 5-[1-fluoro-3,10-bis[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-6-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-fluoro-3,10-bis[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-6-yl]thiophene-2-carboxylic acid
PubChem CID77107883
Molecular FormulaC48H52FN9O9S
Molecular Weight950.06 g/mol
Exact Mass949.36
IUPAC Name5-[1-fluoro-3,10-bis[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-6-yl]thiophene-2-carboxylic acid
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c3c(c2)OC(c2ccc(C(=O)O)s2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
InChIInChI=1S/C48H52FN9O9S/c1-23(2)39(54-47(63)65-5)43(59)56-15-7-9-32(56)41-50-21-29(52-41)25-11-12-31-27(17-25)19-34-38-28(49)18-26(20-35(38)67-45(58(31)34)36-13-14-37(68-36)46(61)62)30-22-51-42(53-30)33-10-8-16-57(33)44(60)40(24(3)4)55-48(64)66-6/h11-14,17-24,32-33,39-40,45H,7-10,15-16H2,1-6H3,(H,50,52)(H,51,53)(H,54,63)(H,55,64)(H,61,62)/t32-,33-,39-,40-,45?/m0/s1
InChIKeySHVCHVSKFLRYFI-QLQSFFSXSA-N
XLogP8.01
TPSA226.10 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500950.06
LogP ≤ 58.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze 5-[1-fluoro-3,10-bis[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-6-yl]thiophene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1-fluoro-3,10-bis[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-6-yl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[1-fluoro-3,10-bis[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-6-yl]thiophene-2-carboxylic acid (CID 77107883) is 5-[1-fluoro-3,10-bis[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-6-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[1-fluoro-3,10-bis[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-6-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[1-fluoro-3,10-bis[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-6-yl]thiophene-2-carboxylic acid is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c3c(c2)OC(c2ccc(C(=O)O)s2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C.
What is the InChIKey of 5-[1-fluoro-3,10-bis[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-6-yl]thiophene-2-carboxylic acid?
The InChIKey is SHVCHVSKFLRYFI-QLQSFFSXSA-N. The full InChI is InChI=1S/C48H52FN9O9S/c1-23(2)39(54-47(63)65-5)43(59)56-15-7-9-32(56)41-50-21-29(52-41)25-11-12-31-27(17-25)19-34-38-28(49)18-26(20-35(38)67-45(58(31)34)36-13-14-37(68-36)46(61)62)30-22-51-42(53-30)33-10-8-16-57(33)44(60)40(24(3)4)55-48(64)66-6/h11-14,17-24,32-33,39-40,45H,7-10,15-16H2,1-6H3,(H,50,52)(H,51,53)(H,54,63)(H,55,64)(H,61,62)/t32-,33-,39-,40-,45?/m0/s1.
What are the key properties of 5-[1-fluoro-3,10-bis[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-6-yl]thiophene-2-carboxylic acid?
5-[1-fluoro-3,10-bis[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-6-yl]thiophene-2-carboxylic acid has a molecular weight of 950.06 g/mol, XLogP of 8.01, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-fluoro-3,10-bis[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-6-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 77107883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).