tert-butyl N-[(1R)-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]-2-oxo-1-phenylethyl]carbamate

C47H53N9O7 — CID 54762153

IUPACtert-butyl N-[(1R)-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]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3oc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC(C)(C)C)c6ccccc6)[nH]5)cc4)nc3c2)[nH]1)C(C)C
InChIInChI=1S/C47H53N9O7/c1-27(2)38(53-45(59)61-6)43(57)55-22-10-14-35(55)41-49-26-34(51-41)31-20-21-37-32(24-31)52-42(62-37)30-18-16-28(17-19-30)33-25-48-40(50-33)36-15-11-23-56(36)44(58)39(29-12-8-7-9-13-29)54-46(60)63-47(3,4)5/h7-9,12-13,16-21,24-27,35-36,38-39H,10-11,14-15,22-23H2,1-6H3,(H,48,50)(H,49,51)(H,53,59)(H,54,60)/t35-,36-,38-,39+/m0/s1
InChIKeyUJGGQKAAECAKSU-HXSJKTFTSA-N
MW856.00 g/mol
LogP8.25
Rot. Bonds11

About tert-butyl N-[(1R)-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]-2-oxo-1-phenylethyl]carbamate

tert-butyl N-[(1R)-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]-2-oxo-1-phenylethyl]carbamate (PubChem CID 54762153) has the molecular formula C47H53N9O7 and a molecular weight of 856.00 g/mol. Its IUPAC name is tert-butyl N-[(1R)-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]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-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]-2-oxo-1-phenylethyl]carbamate
PubChem CID54762153
Molecular FormulaC47H53N9O7
Molecular Weight856.00 g/mol
Exact Mass855.41
IUPAC Nametert-butyl N-[(1R)-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]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3oc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC(C)(C)C)c6ccccc6)[nH]5)cc4)nc3c2)[nH]1)C(C)C
InChIInChI=1S/C47H53N9O7/c1-27(2)38(53-45(59)61-6)43(57)55-22-10-14-35(55)41-49-26-34(51-41)31-20-21-37-32(24-31)52-42(62-37)30-18-16-28(17-19-30)33-25-48-40(50-33)36-15-11-23-56(36)44(58)39(29-12-8-7-9-13-29)54-46(60)63-47(3,4)5/h7-9,12-13,16-21,24-27,35-36,38-39H,10-11,14-15,22-23H2,1-6H3,(H,48,50)(H,49,51)(H,53,59)(H,54,60)/t35-,36-,38-,39+/m0/s1
InChIKeyUJGGQKAAECAKSU-HXSJKTFTSA-N
XLogP8.25
TPSA200.67 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.00
LogP ≤ 58.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[(1R)-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]-2-oxo-1-phenylethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-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]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-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]-2-oxo-1-phenylethyl]carbamate (CID 54762153) is tert-butyl N-[(1R)-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]-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-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]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-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]-2-oxo-1-phenylethyl]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(C)(C)C)c6ccccc6)[nH]5)cc4)nc3c2)[nH]1)C(C)C.
What is the InChIKey of tert-butyl N-[(1R)-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]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is UJGGQKAAECAKSU-HXSJKTFTSA-N. The full InChI is InChI=1S/C47H53N9O7/c1-27(2)38(53-45(59)61-6)43(57)55-22-10-14-35(55)41-49-26-34(51-41)31-20-21-37-32(24-31)52-42(62-37)30-18-16-28(17-19-30)33-25-48-40(50-33)36-15-11-23-56(36)44(58)39(29-12-8-7-9-13-29)54-46(60)63-47(3,4)5/h7-9,12-13,16-21,24-27,35-36,38-39H,10-11,14-15,22-23H2,1-6H3,(H,48,50)(H,49,51)(H,53,59)(H,54,60)/t35-,36-,38-,39+/m0/s1.
What are the key properties of tert-butyl N-[(1R)-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]-2-oxo-1-phenylethyl]carbamate?
tert-butyl N-[(1R)-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]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 856.00 g/mol, XLogP of 8.25, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-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]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 54762153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).