methyl N-[(1S)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

C43H51N9O8 — CID 67949569

IUPACmethyl N-[(1S)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3oc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C6CCOCC6)[nH]5)cc4)nc3c2)[nH]1)C(C)C
InChIInChI=1S/C43H51N9O8/c1-24(2)35(49-42(55)57-3)40(53)51-17-5-7-32(51)38-45-23-31(47-38)28-13-14-34-29(21-28)48-39(60-34)27-11-9-25(10-12-27)30-22-44-37(46-30)33-8-6-18-52(33)41(54)36(50-43(56)58-4)26-15-19-59-20-16-26/h9-14,21-24,26,32-33,35-36H,5-8,15-20H2,1-4H3,(H,44,46)(H,45,47)(H,49,55)(H,50,56)/t32-,33-,35-,36-/m0/s1
InChIKeyDBKJPVHXIUBVLN-IZVAWUQISA-N
MW821.94 g/mol
LogP6.13
Rot. Bonds11

About methyl N-[(1S)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

methyl N-[(1S)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 67949569) has the molecular formula C43H51N9O8 and a molecular weight of 821.94 g/mol. Its IUPAC name is methyl N-[(1S)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
PubChem CID67949569
Molecular FormulaC43H51N9O8
Molecular Weight821.94 g/mol
Exact Mass821.39
IUPAC Namemethyl N-[(1S)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3oc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C6CCOCC6)[nH]5)cc4)nc3c2)[nH]1)C(C)C
InChIInChI=1S/C43H51N9O8/c1-24(2)35(49-42(55)57-3)40(53)51-17-5-7-32(51)38-45-23-31(47-38)28-13-14-34-29(21-28)48-39(60-34)27-11-9-25(10-12-27)30-22-44-37(46-30)33-8-6-18-52(33)41(54)36(50-43(56)58-4)26-15-19-59-20-16-26/h9-14,21-24,26,32-33,35-36H,5-8,15-20H2,1-4H3,(H,44,46)(H,45,47)(H,49,55)(H,50,56)/t32-,33-,35-,36-/m0/s1
InChIKeyDBKJPVHXIUBVLN-IZVAWUQISA-N
XLogP6.13
TPSA209.90 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500821.94
LogP ≤ 56.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze methyl N-[(1S)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The IUPAC name of methyl N-[(1S)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 67949569) is methyl N-[(1S)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.
What is the SMILES notation for methyl N-[(1S)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The canonical SMILES for methyl N-[(1S)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3oc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C6CCOCC6)[nH]5)cc4)nc3c2)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(1S)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The InChIKey is DBKJPVHXIUBVLN-IZVAWUQISA-N. The full InChI is InChI=1S/C43H51N9O8/c1-24(2)35(49-42(55)57-3)40(53)51-17-5-7-32(51)38-45-23-31(47-38)28-13-14-34-29(21-28)48-39(60-34)27-11-9-25(10-12-27)30-22-44-37(46-30)33-8-6-18-52(33)41(54)36(50-43(56)58-4)26-15-19-59-20-16-26/h9-14,21-24,26,32-33,35-36H,5-8,15-20H2,1-4H3,(H,44,46)(H,45,47)(H,49,55)(H,50,56)/t32-,33-,35-,36-/m0/s1.
What are the key properties of methyl N-[(1S)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
methyl N-[(1S)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 821.94 g/mol, XLogP of 6.13, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 67949569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).