methyl 2,5-bis[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]benzoate

C46H56N8O8 — CID 58348792

IUPACmethyl 2,5-bis[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]benzoate
SMILESCOC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6C[C@H](C)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)c(C(=O)OC)c3)cc2[nH]1)C(C)C
InChIInChI=1S/C46H56N8O8/c1-23(2)38(51-45(58)61-8)42(55)53-21-25(5)16-36(53)40-47-32-14-11-28(19-34(32)49-40)27-10-13-30(31(18-27)44(57)60-7)29-12-15-33-35(20-29)50-41(48-33)37-17-26(6)22-54(37)43(56)39(24(3)4)52-46(59)62-9/h10-15,18-20,23-26,36-39H,16-17,21-22H2,1-9H3,(H,47,49)(H,48,50)(H,51,58)(H,52,59)/t25-,26-,36-,37-,38-,39-/m0/s1
InChIKeyDTWQTNYTVRRZNI-PYWCQSODSA-N
MW849.00 g/mol
LogP7.14
Rot. Bonds11

About methyl 2,5-bis[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]benzoate

methyl 2,5-bis[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]benzoate (PubChem CID 58348792) has the molecular formula C46H56N8O8 and a molecular weight of 849.00 g/mol. Its IUPAC name is methyl 2,5-bis[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 2,5-bis[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]benzoate
PubChem CID58348792
Molecular FormulaC46H56N8O8
Molecular Weight849.00 g/mol
Exact Mass848.42
IUPAC Namemethyl 2,5-bis[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]benzoate
SMILESCOC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6C[C@H](C)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)c(C(=O)OC)c3)cc2[nH]1)C(C)C
InChIInChI=1S/C46H56N8O8/c1-23(2)38(51-45(58)61-8)42(55)53-21-25(5)16-36(53)40-47-32-14-11-28(19-34(32)49-40)27-10-13-30(31(18-27)44(57)60-7)29-12-15-33-35(20-29)50-41(48-33)37-17-26(6)22-54(37)43(56)39(24(3)4)52-46(59)62-9/h10-15,18-20,23-26,36-39H,16-17,21-22H2,1-9H3,(H,47,49)(H,48,50)(H,51,58)(H,52,59)/t25-,26-,36-,37-,38-,39-/m0/s1
InChIKeyDTWQTNYTVRRZNI-PYWCQSODSA-N
XLogP7.14
TPSA200.94 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.00
LogP ≤ 57.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 2,5-bis[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2,5-bis[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]benzoate?
The IUPAC name of methyl 2,5-bis[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]benzoate (CID 58348792) is methyl 2,5-bis[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]benzoate.
What is the SMILES notation for methyl 2,5-bis[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]benzoate?
The canonical SMILES for methyl 2,5-bis[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]benzoate is COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6C[C@H](C)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)c(C(=O)OC)c3)cc2[nH]1)C(C)C.
What is the InChIKey of methyl 2,5-bis[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]benzoate?
The InChIKey is DTWQTNYTVRRZNI-PYWCQSODSA-N. The full InChI is InChI=1S/C46H56N8O8/c1-23(2)38(51-45(58)61-8)42(55)53-21-25(5)16-36(53)40-47-32-14-11-28(19-34(32)49-40)27-10-13-30(31(18-27)44(57)60-7)29-12-15-33-35(20-29)50-41(48-33)37-17-26(6)22-54(37)43(56)39(24(3)4)52-46(59)62-9/h10-15,18-20,23-26,36-39H,16-17,21-22H2,1-9H3,(H,47,49)(H,48,50)(H,51,58)(H,52,59)/t25-,26-,36-,37-,38-,39-/m0/s1.
What are the key properties of methyl 2,5-bis[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]benzoate?
methyl 2,5-bis[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]benzoate has a molecular weight of 849.00 g/mol, XLogP of 7.14, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-bis[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]benzoate is sourced from PubChem (CID 58348792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).