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]benzoic acid

C50H55N9O9 — CID 127052838

IUPAC3-[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]benzoic acid
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)OC(c2cccc(C(=O)O)c2)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/C50H55N9O9/c1-26(2)41(55-49(64)66-5)45(60)57-18-8-12-37(57)43-51-24-34(53-43)28-15-17-36-32(20-28)22-39-33-16-14-29(23-40(33)68-47(59(36)39)30-10-7-11-31(21-30)48(62)63)35-25-52-44(54-35)38-13-9-19-58(38)46(61)42(27(3)4)56-50(65)67-6/h7,10-11,14-17,20-27,37-38,41-42,47H,8-9,12-13,18-19H2,1-6H3,(H,51,53)(H,52,54)(H,55,64)(H,56,65)(H,62,63)/t37-,38-,41-,42-,47?/m0/s1
InChIKeyUQJDTNLNXDIVOP-MOKNKNHJSA-N
MW926.04 g/mol
LogP7.81
Rot. Bonds12

About 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]benzoic acid

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]benzoic acid (PubChem CID 127052838) has the molecular formula C50H55N9O9 and a molecular weight of 926.04 g/mol. Its IUPAC name is 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]benzoic acid.

Molecular Properties

Compound Name3-[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]benzoic acid
PubChem CID127052838
Molecular FormulaC50H55N9O9
Molecular Weight926.04 g/mol
Exact Mass925.41
IUPAC Name3-[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]benzoic acid
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)OC(c2cccc(C(=O)O)c2)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/C50H55N9O9/c1-26(2)41(55-49(64)66-5)45(60)57-18-8-12-37(57)43-51-24-34(53-43)28-15-17-36-32(20-28)22-39-33-16-14-29(23-40(33)68-47(59(36)39)30-10-7-11-31(21-30)48(62)63)35-25-52-44(54-35)38-13-9-19-58(38)46(61)42(27(3)4)56-50(65)67-6/h7,10-11,14-17,20-27,37-38,41-42,47H,8-9,12-13,18-19H2,1-6H3,(H,51,53)(H,52,54)(H,55,64)(H,56,65)(H,62,63)/t37-,38-,41-,42-,47?/m0/s1
InChIKeyUQJDTNLNXDIVOP-MOKNKNHJSA-N
XLogP7.81
TPSA226.10 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500926.04
LogP ≤ 57.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 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]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]benzoic acid?
The IUPAC name of 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]benzoic acid (CID 127052838) is 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]benzoic acid.
What is the SMILES notation for 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]benzoic acid?
The canonical SMILES for 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]benzoic acid is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)OC(c2cccc(C(=O)O)c2)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 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]benzoic acid?
The InChIKey is UQJDTNLNXDIVOP-MOKNKNHJSA-N. The full InChI is InChI=1S/C50H55N9O9/c1-26(2)41(55-49(64)66-5)45(60)57-18-8-12-37(57)43-51-24-34(53-43)28-15-17-36-32(20-28)22-39-33-16-14-29(23-40(33)68-47(59(36)39)30-10-7-11-31(21-30)48(62)63)35-25-52-44(54-35)38-13-9-19-58(38)46(61)42(27(3)4)56-50(65)67-6/h7,10-11,14-17,20-27,37-38,41-42,47H,8-9,12-13,18-19H2,1-6H3,(H,51,53)(H,52,54)(H,55,64)(H,56,65)(H,62,63)/t37-,38-,41-,42-,47?/m0/s1.
What are the key properties of 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]benzoic acid?
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]benzoic acid has a molecular weight of 926.04 g/mol, XLogP of 7.81, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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]benzoic acid is sourced from PubChem (CID 127052838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).