methyl N-[(2S)-1-[(2S)-2-[5-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-methyl-1H-benzimidazol-5-yl]pyrrolidin-2-yl]-4-methyl-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C52H69N9O6 — CID 58226697

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-methyl-1H-benzimidazol-5-yl]pyrrolidin-2-yl]-4-methyl-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(C)c([C@H]3CC[C@H](c4ccc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5c4C)N3c3ccc(C(C)(C)C)cc3)ccc2[nH]1)C(C)C
InChIInChI=1S/C52H69N9O6/c1-28(2)42(57-50(64)66-10)48(62)59-26-12-14-40(59)46-53-36-22-20-34(30(5)44(36)55-46)38-24-25-39(61(38)33-18-16-32(17-19-33)52(7,8)9)35-21-23-37-45(31(35)6)56-47(54-37)41-15-13-27-60(41)49(63)43(29(3)4)58-51(65)67-11/h16-23,28-29,38-43H,12-15,24-27H2,1-11H3,(H,53,55)(H,54,56)(H,57,64)(H,58,65)/t38-,39-,40+,41+,42+,43+/m1/s1
InChIKeyJBEPELZELNCTKD-UEECLIOXSA-N
MW916.18 g/mol
LogP9.52
Rot. Bonds11

About methyl N-[(2S)-1-[(2S)-2-[5-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-methyl-1H-benzimidazol-5-yl]pyrrolidin-2-yl]-4-methyl-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-methyl-1H-benzimidazol-5-yl]pyrrolidin-2-yl]-4-methyl-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58226697) has the molecular formula C52H69N9O6 and a molecular weight of 916.18 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-methyl-1H-benzimidazol-5-yl]pyrrolidin-2-yl]-4-methyl-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[5-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-methyl-1H-benzimidazol-5-yl]pyrrolidin-2-yl]-4-methyl-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID58226697
Molecular FormulaC52H69N9O6
Molecular Weight916.18 g/mol
Exact Mass915.54
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-methyl-1H-benzimidazol-5-yl]pyrrolidin-2-yl]-4-methyl-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(C)c([C@H]3CC[C@H](c4ccc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5c4C)N3c3ccc(C(C)(C)C)cc3)ccc2[nH]1)C(C)C
InChIInChI=1S/C52H69N9O6/c1-28(2)42(57-50(64)66-10)48(62)59-26-12-14-40(59)46-53-36-22-20-34(30(5)44(36)55-46)38-24-25-39(61(38)33-18-16-32(17-19-33)52(7,8)9)35-21-23-37-45(31(35)6)56-47(54-37)41-15-13-27-60(41)49(63)43(29(3)4)58-51(65)67-11/h16-23,28-29,38-43H,12-15,24-27H2,1-11H3,(H,53,55)(H,54,56)(H,57,64)(H,58,65)/t38-,39-,40+,41+,42+,43+/m1/s1
InChIKeyJBEPELZELNCTKD-UEECLIOXSA-N
XLogP9.52
TPSA177.88 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500916.18
LogP ≤ 59.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl N-[(2S)-1-[(2S)-2-[5-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-methyl-1H-benzimidazol-5-yl]pyrrolidin-2-yl]-4-methyl-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-methyl-1H-benzimidazol-5-yl]pyrrolidin-2-yl]-4-methyl-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-methyl-1H-benzimidazol-5-yl]pyrrolidin-2-yl]-4-methyl-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58226697) is methyl N-[(2S)-1-[(2S)-2-[5-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-methyl-1H-benzimidazol-5-yl]pyrrolidin-2-yl]-4-methyl-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-methyl-1H-benzimidazol-5-yl]pyrrolidin-2-yl]-4-methyl-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-methyl-1H-benzimidazol-5-yl]pyrrolidin-2-yl]-4-methyl-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(C)c([C@H]3CC[C@H](c4ccc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5c4C)N3c3ccc(C(C)(C)C)cc3)ccc2[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-methyl-1H-benzimidazol-5-yl]pyrrolidin-2-yl]-4-methyl-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is JBEPELZELNCTKD-UEECLIOXSA-N. The full InChI is InChI=1S/C52H69N9O6/c1-28(2)42(57-50(64)66-10)48(62)59-26-12-14-40(59)46-53-36-22-20-34(30(5)44(36)55-46)38-24-25-39(61(38)33-18-16-32(17-19-33)52(7,8)9)35-21-23-37-45(31(35)6)56-47(54-37)41-15-13-27-60(41)49(63)43(29(3)4)58-51(65)67-11/h16-23,28-29,38-43H,12-15,24-27H2,1-11H3,(H,53,55)(H,54,56)(H,57,64)(H,58,65)/t38-,39-,40+,41+,42+,43+/m1/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-methyl-1H-benzimidazol-5-yl]pyrrolidin-2-yl]-4-methyl-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[5-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-methyl-1H-benzimidazol-5-yl]pyrrolidin-2-yl]-4-methyl-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 916.18 g/mol, XLogP of 9.52, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[5-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-methyl-1H-benzimidazol-5-yl]pyrrolidin-2-yl]-4-methyl-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58226697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).