methyl 3-[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]propanoate

C47H57N9O9 — CID 127043157

IUPACmethyl 3-[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]propanoate
SMILESCOC(=O)CCC1Oc2cc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)ccc2-c2cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc3n21
InChIInChI=1S/C47H57N9O9/c1-25(2)40(52-46(60)63-6)44(58)54-18-8-10-34(54)42-48-23-31(50-42)27-13-15-33-29(20-27)21-36-30-14-12-28(22-37(30)65-38(56(33)36)16-17-39(57)62-5)32-24-49-43(51-32)35-11-9-19-55(35)45(59)41(26(3)4)53-47(61)64-7/h12-15,20-26,34-35,38,40-41H,8-11,16-19H2,1-7H3,(H,48,50)(H,49,51)(H,52,60)(H,53,61)/t34-,35-,38?,40-,41-/m0/s1
InChIKeyUOEKLEHHLDJPGK-IKXPDILISA-N
MW892.03 g/mol
LogP7.02
Rot. Bonds13

About methyl 3-[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]propanoate

methyl 3-[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]propanoate (PubChem CID 127043157) has the molecular formula C47H57N9O9 and a molecular weight of 892.03 g/mol. Its IUPAC name is methyl 3-[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]propanoate.

Molecular Properties

Compound Namemethyl 3-[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]propanoate
PubChem CID127043157
Molecular FormulaC47H57N9O9
Molecular Weight892.03 g/mol
Exact Mass891.43
IUPAC Namemethyl 3-[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]propanoate
SMILESCOC(=O)CCC1Oc2cc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)ccc2-c2cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc3n21
InChIInChI=1S/C47H57N9O9/c1-25(2)40(52-46(60)63-6)44(58)54-18-8-10-34(54)42-48-23-31(50-42)27-13-15-33-29(20-27)21-36-30-14-12-28(22-37(30)65-38(56(33)36)16-17-39(57)62-5)32-24-49-43(51-32)35-11-9-19-55(35)45(59)41(26(3)4)53-47(61)64-7/h12-15,20-26,34-35,38,40-41H,8-11,16-19H2,1-7H3,(H,48,50)(H,49,51)(H,52,60)(H,53,61)/t34-,35-,38?,40-,41-/m0/s1
InChIKeyUOEKLEHHLDJPGK-IKXPDILISA-N
XLogP7.02
TPSA215.10 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500892.03
LogP ≤ 57.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 3-[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]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[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]propanoate?
The IUPAC name of methyl 3-[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]propanoate (CID 127043157) is methyl 3-[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]propanoate.
What is the SMILES notation for methyl 3-[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]propanoate?
The canonical SMILES for methyl 3-[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]propanoate is COC(=O)CCC1Oc2cc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)ccc2-c2cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc3n21.
What is the InChIKey of methyl 3-[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]propanoate?
The InChIKey is UOEKLEHHLDJPGK-IKXPDILISA-N. The full InChI is InChI=1S/C47H57N9O9/c1-25(2)40(52-46(60)63-6)44(58)54-18-8-10-34(54)42-48-23-31(50-42)27-13-15-33-29(20-27)21-36-30-14-12-28(22-37(30)65-38(56(33)36)16-17-39(57)62-5)32-24-49-43(51-32)35-11-9-19-55(35)45(59)41(26(3)4)53-47(61)64-7/h12-15,20-26,34-35,38,40-41H,8-11,16-19H2,1-7H3,(H,48,50)(H,49,51)(H,52,60)(H,53,61)/t34-,35-,38?,40-,41-/m0/s1.
What are the key properties of methyl 3-[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]propanoate?
methyl 3-[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]propanoate has a molecular weight of 892.03 g/mol, XLogP of 7.02, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[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]propanoate is sourced from PubChem (CID 127043157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).