tert-butyl (2S)-2-[6-[5-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

C41H45N7O7 — CID 59450030

IUPACtert-butyl (2S)-2-[6-[5-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1cc(-c2cnc(-c3ccc4nc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]c4c3)o2)ccc1C)c1ccccc1
InChIInChI=1S/C41H45N7O7/c1-24-15-16-26(21-29(24)45-36(49)32-14-10-19-47(32)38(50)34(46-39(51)53-5)25-11-7-6-8-12-25)33-23-42-37(54-33)27-17-18-28-30(22-27)44-35(43-28)31-13-9-20-48(31)40(52)55-41(2,3)4/h6-8,11-12,15-18,21-23,31-32,34H,9-10,13-14,19-20H2,1-5H3,(H,43,44)(H,45,49)(H,46,51)/t31-,32-,34+/m0/s1
InChIKeyHCFRPHNAGSZUQL-VDCPHJTRSA-N
MW747.85 g/mol
LogP7.29
Rot. Bonds8

About tert-butyl (2S)-2-[6-[5-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[6-[5-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 59450030) has the molecular formula C41H45N7O7 and a molecular weight of 747.85 g/mol. Its IUPAC name is tert-butyl (2S)-2-[6-[5-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[6-[5-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID59450030
Molecular FormulaC41H45N7O7
Molecular Weight747.85 g/mol
Exact Mass747.34
IUPAC Nametert-butyl (2S)-2-[6-[5-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1cc(-c2cnc(-c3ccc4nc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]c4c3)o2)ccc1C)c1ccccc1
InChIInChI=1S/C41H45N7O7/c1-24-15-16-26(21-29(24)45-36(49)32-14-10-19-47(32)38(50)34(46-39(51)53-5)25-11-7-6-8-12-25)33-23-42-37(54-33)27-17-18-28-30(22-27)44-35(43-28)31-13-9-20-48(31)40(52)55-41(2,3)4/h6-8,11-12,15-18,21-23,31-32,34H,9-10,13-14,19-20H2,1-5H3,(H,43,44)(H,45,49)(H,46,51)/t31-,32-,34+/m0/s1
InChIKeyHCFRPHNAGSZUQL-VDCPHJTRSA-N
XLogP7.29
TPSA171.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.85
LogP ≤ 57.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl (2S)-2-[6-[5-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[6-[5-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[6-[5-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (CID 59450030) is tert-butyl (2S)-2-[6-[5-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[6-[5-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[6-[5-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1cc(-c2cnc(-c3ccc4nc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]c4c3)o2)ccc1C)c1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-[6-[5-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is HCFRPHNAGSZUQL-VDCPHJTRSA-N. The full InChI is InChI=1S/C41H45N7O7/c1-24-15-16-26(21-29(24)45-36(49)32-14-10-19-47(32)38(50)34(46-39(51)53-5)25-11-7-6-8-12-25)33-23-42-37(54-33)27-17-18-28-30(22-27)44-35(43-28)31-13-9-20-48(31)40(52)55-41(2,3)4/h6-8,11-12,15-18,21-23,31-32,34H,9-10,13-14,19-20H2,1-5H3,(H,43,44)(H,45,49)(H,46,51)/t31-,32-,34+/m0/s1.
What are the key properties of tert-butyl (2S)-2-[6-[5-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[6-[5-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 747.85 g/mol, XLogP of 7.29, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[6-[5-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59450030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).