methyl (3S)-3-[(2S)-2-[6-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-benzoxazol-4-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

C44H50N8O7 — CID 58348482

IUPACmethyl (3S)-3-[(2S)-2-[6-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-benzoxazol-4-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
SMILESCOC(=O)C[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)c4ocnc34)cc2[nH]1)C(C)C
InChIInChI=1S/C44H50N8O7/c1-23(2)29(21-36(53)57-5)42(54)51-17-7-9-34(51)40-46-30-15-11-25(19-32(30)48-40)27-13-14-28(39-38(27)45-22-59-39)26-12-16-31-33(20-26)49-41(47-31)35-10-8-18-52(35)43(55)37(24(3)4)50-44(56)58-6/h11-16,19-20,22-24,29,34-35,37H,7-10,17-18,21H2,1-6H3,(H,46,48)(H,47,49)(H,50,56)/t29-,34-,35-,37-/m0/s1
InChIKeyCMMGJLAIEUREBR-KNWZCNFUSA-N
MW802.93 g/mol
LogP7.46
Rot. Bonds11

About methyl (3S)-3-[(2S)-2-[6-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-benzoxazol-4-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

methyl (3S)-3-[(2S)-2-[6-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-benzoxazol-4-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (PubChem CID 58348482) has the molecular formula C44H50N8O7 and a molecular weight of 802.93 g/mol. Its IUPAC name is methyl (3S)-3-[(2S)-2-[6-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-benzoxazol-4-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[(2S)-2-[6-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-benzoxazol-4-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
PubChem CID58348482
Molecular FormulaC44H50N8O7
Molecular Weight802.93 g/mol
Exact Mass802.38
IUPAC Namemethyl (3S)-3-[(2S)-2-[6-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-benzoxazol-4-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
SMILESCOC(=O)C[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)c4ocnc34)cc2[nH]1)C(C)C
InChIInChI=1S/C44H50N8O7/c1-23(2)29(21-36(53)57-5)42(54)51-17-7-9-34(51)40-46-30-15-11-25(19-32(30)48-40)27-13-14-28(39-38(27)45-22-59-39)26-12-16-31-33(20-26)49-41(47-31)35-10-8-18-52(35)43(55)37(24(3)4)50-44(56)58-6/h11-16,19-20,22-24,29,34-35,37H,7-10,17-18,21H2,1-6H3,(H,46,48)(H,47,49)(H,50,56)/t29-,34-,35-,37-/m0/s1
InChIKeyCMMGJLAIEUREBR-KNWZCNFUSA-N
XLogP7.46
TPSA188.64 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.93
LogP ≤ 57.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze methyl (3S)-3-[(2S)-2-[6-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-benzoxazol-4-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(2S)-2-[6-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-benzoxazol-4-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?
The IUPAC name of methyl (3S)-3-[(2S)-2-[6-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-benzoxazol-4-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (CID 58348482) is methyl (3S)-3-[(2S)-2-[6-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-benzoxazol-4-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.
What is the SMILES notation for methyl (3S)-3-[(2S)-2-[6-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-benzoxazol-4-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?
The canonical SMILES for methyl (3S)-3-[(2S)-2-[6-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-benzoxazol-4-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is COC(=O)C[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)c4ocnc34)cc2[nH]1)C(C)C.
What is the InChIKey of methyl (3S)-3-[(2S)-2-[6-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-benzoxazol-4-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?
The InChIKey is CMMGJLAIEUREBR-KNWZCNFUSA-N. The full InChI is InChI=1S/C44H50N8O7/c1-23(2)29(21-36(53)57-5)42(54)51-17-7-9-34(51)40-46-30-15-11-25(19-32(30)48-40)27-13-14-28(39-38(27)45-22-59-39)26-12-16-31-33(20-26)49-41(47-31)35-10-8-18-52(35)43(55)37(24(3)4)50-44(56)58-6/h11-16,19-20,22-24,29,34-35,37H,7-10,17-18,21H2,1-6H3,(H,46,48)(H,47,49)(H,50,56)/t29-,34-,35-,37-/m0/s1.
What are the key properties of methyl (3S)-3-[(2S)-2-[6-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-benzoxazol-4-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?
methyl (3S)-3-[(2S)-2-[6-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-benzoxazol-4-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate has a molecular weight of 802.93 g/mol, XLogP of 7.46, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(2S)-2-[6-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-benzoxazol-4-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 58348482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).