methyl N-[1-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-pyrazolo[1,5-a]pyridin-2-yl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C50H54FN11O7 — CID 146588467

IUPACmethyl N-[1-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-pyrazolo[1,5-a]pyridin-2-yl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)cc2n3C(c3cc4ccccn4n3)Oc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc(F)c3-2)[nH]1)C(C)C
InChIInChI=1S/C50H54FN11O7/c1-26(2)42(56-49(65)67-5)46(63)59-16-9-12-37(59)44-52-24-34(54-44)28-14-15-36-30(19-28)21-39-41-32(51)20-29(22-40(41)69-48(62(36)39)33-23-31-11-7-8-18-61(31)58-33)35-25-53-45(55-35)38-13-10-17-60(38)47(64)43(27(3)4)57-50(66)68-6/h7-8,11,14-15,18-27,37-38,42-43,48H,9-10,12-13,16-17H2,1-6H3,(H,52,54)(H,53,55)(H,56,65)(H,57,66)/t37-,38-,42?,43-,48?/m0/s1
InChIKeyOMZIKKVRZPJUQC-QCXUMGBUSA-N
MW940.05 g/mol
LogP7.90
Rot. Bonds11

About methyl N-[1-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-pyrazolo[1,5-a]pyridin-2-yl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-pyrazolo[1,5-a]pyridin-2-yl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 146588467) has the molecular formula C50H54FN11O7 and a molecular weight of 940.05 g/mol. Its IUPAC name is methyl N-[1-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-pyrazolo[1,5-a]pyridin-2-yl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-pyrazolo[1,5-a]pyridin-2-yl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID146588467
Molecular FormulaC50H54FN11O7
Molecular Weight940.05 g/mol
Exact Mass939.42
IUPAC Namemethyl N-[1-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-pyrazolo[1,5-a]pyridin-2-yl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)cc2n3C(c3cc4ccccn4n3)Oc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc(F)c3-2)[nH]1)C(C)C
InChIInChI=1S/C50H54FN11O7/c1-26(2)42(56-49(65)67-5)46(63)59-16-9-12-37(59)44-52-24-34(54-44)28-14-15-36-30(19-28)21-39-41-32(51)20-29(22-40(41)69-48(62(36)39)33-23-31-11-7-8-18-61(31)58-33)35-25-53-45(55-35)38-13-10-17-60(38)47(64)43(27(3)4)57-50(66)68-6/h7-8,11,14-15,18-27,37-38,42-43,48H,9-10,12-13,16-17H2,1-6H3,(H,52,54)(H,53,55)(H,56,65)(H,57,66)/t37-,38-,42?,43-,48?/m0/s1
InChIKeyOMZIKKVRZPJUQC-QCXUMGBUSA-N
XLogP7.90
TPSA206.10 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500940.05
LogP ≤ 57.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze methyl N-[1-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-pyrazolo[1,5-a]pyridin-2-yl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-pyrazolo[1,5-a]pyridin-2-yl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-pyrazolo[1,5-a]pyridin-2-yl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 146588467) is methyl N-[1-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-pyrazolo[1,5-a]pyridin-2-yl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-pyrazolo[1,5-a]pyridin-2-yl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-pyrazolo[1,5-a]pyridin-2-yl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)cc2n3C(c3cc4ccccn4n3)Oc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc(F)c3-2)[nH]1)C(C)C.
What is the InChIKey of methyl N-[1-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-pyrazolo[1,5-a]pyridin-2-yl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is OMZIKKVRZPJUQC-QCXUMGBUSA-N. The full InChI is InChI=1S/C50H54FN11O7/c1-26(2)42(56-49(65)67-5)46(63)59-16-9-12-37(59)44-52-24-34(54-44)28-14-15-36-30(19-28)21-39-41-32(51)20-29(22-40(41)69-48(62(36)39)33-23-31-11-7-8-18-61(31)58-33)35-25-53-45(55-35)38-13-10-17-60(38)47(64)43(27(3)4)57-50(66)68-6/h7-8,11,14-15,18-27,37-38,42-43,48H,9-10,12-13,16-17H2,1-6H3,(H,52,54)(H,53,55)(H,56,65)(H,57,66)/t37-,38-,42?,43-,48?/m0/s1.
What are the key properties of methyl N-[1-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-pyrazolo[1,5-a]pyridin-2-yl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[1-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-pyrazolo[1,5-a]pyridin-2-yl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 940.05 g/mol, XLogP of 7.90, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-pyrazolo[1,5-a]pyridin-2-yl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 146588467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).