(2S)-2-amino-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6-[3-(4-methoxybutoxy)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one

C50H60FN9O5 — CID 66837382

IUPAC(2S)-2-amino-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6-[3-(4-methoxybutoxy)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCOCCCCOc1cccc(C2Oc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](N)C(C)C)[nH]4)cc(F)c3-c3cc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](N)C(C)C)[nH]5)ccc4n32)c1
InChIInChI=1S/C50H60FN9O5/c1-28(2)44(52)48(61)58-17-9-13-39(58)46-54-26-36(56-46)30-15-16-38-33(21-30)24-41-43-35(51)23-32(37-27-55-47(57-37)40-14-10-18-59(40)49(62)45(53)29(3)4)25-42(43)65-50(60(38)41)31-11-8-12-34(22-31)64-20-7-6-19-63-5/h8,11-12,15-16,21-29,39-40,44-45,50H,6-7,9-10,13-14,17-20,52-53H2,1-5H3,(H,54,56)(H,55,57)/t39-,40-,44-,45-,50?/m0/s1
InChIKeyQNZVVLSOAFKQAR-MDIMQYHWSA-N
MW886.09 g/mol
LogP8.27
Rot. Bonds15

About (2S)-2-amino-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6-[3-(4-methoxybutoxy)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one

(2S)-2-amino-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6-[3-(4-methoxybutoxy)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one (PubChem CID 66837382) has the molecular formula C50H60FN9O5 and a molecular weight of 886.09 g/mol. Its IUPAC name is (2S)-2-amino-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6-[3-(4-methoxybutoxy)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6-[3-(4-methoxybutoxy)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
PubChem CID66837382
Molecular FormulaC50H60FN9O5
Molecular Weight886.09 g/mol
Exact Mass885.47
IUPAC Name(2S)-2-amino-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6-[3-(4-methoxybutoxy)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCOCCCCOc1cccc(C2Oc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](N)C(C)C)[nH]4)cc(F)c3-c3cc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](N)C(C)C)[nH]5)ccc4n32)c1
InChIInChI=1S/C50H60FN9O5/c1-28(2)44(52)48(61)58-17-9-13-39(58)46-54-26-36(56-46)30-15-16-38-33(21-30)24-41-43-35(51)23-32(37-27-55-47(57-37)40-14-10-18-59(40)49(62)45(53)29(3)4)25-42(43)65-50(60(38)41)31-11-8-12-34(22-31)64-20-7-6-19-63-5/h8,11-12,15-16,21-29,39-40,44-45,50H,6-7,9-10,13-14,17-20,52-53H2,1-5H3,(H,54,56)(H,55,57)/t39-,40-,44-,45-,50?/m0/s1
InChIKeyQNZVVLSOAFKQAR-MDIMQYHWSA-N
XLogP8.27
TPSA182.64 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.09
LogP ≤ 58.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6-[3-(4-methoxybutoxy)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6-[3-(4-methoxybutoxy)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one (CID 66837382) is (2S)-2-amino-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6-[3-(4-methoxybutoxy)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6-[3-(4-methoxybutoxy)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6-[3-(4-methoxybutoxy)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one is COCCCCOc1cccc(C2Oc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](N)C(C)C)[nH]4)cc(F)c3-c3cc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](N)C(C)C)[nH]5)ccc4n32)c1.
What is the InChIKey of (2S)-2-amino-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6-[3-(4-methoxybutoxy)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?
The InChIKey is QNZVVLSOAFKQAR-MDIMQYHWSA-N. The full InChI is InChI=1S/C50H60FN9O5/c1-28(2)44(52)48(61)58-17-9-13-39(58)46-54-26-36(56-46)30-15-16-38-33(21-30)24-41-43-35(51)23-32(37-27-55-47(57-37)40-14-10-18-59(40)49(62)45(53)29(3)4)25-42(43)65-50(60(38)41)31-11-8-12-34(22-31)64-20-7-6-19-63-5/h8,11-12,15-16,21-29,39-40,44-45,50H,6-7,9-10,13-14,17-20,52-53H2,1-5H3,(H,54,56)(H,55,57)/t39-,40-,44-,45-,50?/m0/s1.
What are the key properties of (2S)-2-amino-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6-[3-(4-methoxybutoxy)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?
(2S)-2-amino-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6-[3-(4-methoxybutoxy)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one has a molecular weight of 886.09 g/mol, XLogP of 8.27, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6-[3-(4-methoxybutoxy)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 66837382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).