[(2S)-1-[2-[6-[(5R)-1-[3,5-difluoro-4-(4-methylpiperidin-1-yl)phenyl]-5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid

C52H62F2N10O6 — CID 87082967

IUPAC[(2S)-1-[2-[6-[(5R)-1-[3,5-difluoro-4-(4-methylpiperidin-1-yl)phenyl]-5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
SMILESCOC(=O)NC(C(=O)N1CCCC1c1nc2ccc([C@H]3CCC(c4ccc5nc(-c6cccn6C(=O)[C@H](C(C)C)N(C)C(=O)O)[nH]c5c4)N3c3cc(F)c(N4CCC(C)CC4)c(F)c3)cc2[nH]1)C(C)C
InChIInChI=1S/C52H62F2N10O6/c1-28(2)44(59-51(67)70-7)49(65)62-20-8-10-42(62)47-55-36-14-12-31(24-38(36)57-47)40-16-17-41(64(40)33-26-34(53)46(35(54)27-33)61-22-18-30(5)19-23-61)32-13-15-37-39(25-32)58-48(56-37)43-11-9-21-63(43)50(66)45(29(3)4)60(6)52(68)69/h9,11-15,21,24-30,40-42,44-45H,8,10,16-20,22-23H2,1-7H3,(H,55,57)(H,56,58)(H,59,67)(H,68,69)/t40-,41?,42?,44?,45+/m1/s1
InChIKeyGMJKSMXNIZRJND-TTWSIHCPSA-N
MW961.13 g/mol
LogP9.82
Rot. Bonds12

About [(2S)-1-[2-[6-[(5R)-1-[3,5-difluoro-4-(4-methylpiperidin-1-yl)phenyl]-5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid

[(2S)-1-[2-[6-[(5R)-1-[3,5-difluoro-4-(4-methylpiperidin-1-yl)phenyl]-5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid (PubChem CID 87082967) has the molecular formula C52H62F2N10O6 and a molecular weight of 961.13 g/mol. Its IUPAC name is [(2S)-1-[2-[6-[(5R)-1-[3,5-difluoro-4-(4-methylpiperidin-1-yl)phenyl]-5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[(2S)-1-[2-[6-[(5R)-1-[3,5-difluoro-4-(4-methylpiperidin-1-yl)phenyl]-5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
PubChem CID87082967
Molecular FormulaC52H62F2N10O6
Molecular Weight961.13 g/mol
Exact Mass960.48
IUPAC Name[(2S)-1-[2-[6-[(5R)-1-[3,5-difluoro-4-(4-methylpiperidin-1-yl)phenyl]-5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
SMILESCOC(=O)NC(C(=O)N1CCCC1c1nc2ccc([C@H]3CCC(c4ccc5nc(-c6cccn6C(=O)[C@H](C(C)C)N(C)C(=O)O)[nH]c5c4)N3c3cc(F)c(N4CCC(C)CC4)c(F)c3)cc2[nH]1)C(C)C
InChIInChI=1S/C52H62F2N10O6/c1-28(2)44(59-51(67)70-7)49(65)62-20-8-10-42(62)47-55-36-14-12-31(24-38(36)57-47)40-16-17-41(64(40)33-26-34(53)46(35(54)27-33)61-22-18-30(5)19-23-61)32-13-15-37-39(25-32)58-48(56-37)43-11-9-21-63(43)50(66)45(29(3)4)60(6)52(68)69/h9,11-15,21,24-30,40-42,44-45H,8,10,16-20,22-23H2,1-7H3,(H,55,57)(H,56,58)(H,59,67)(H,68,69)/t40-,41?,42?,44?,45+/m1/s1
InChIKeyGMJKSMXNIZRJND-TTWSIHCPSA-N
XLogP9.82
TPSA185.02 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500961.13
LogP ≤ 59.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[6-[(5R)-1-[3,5-difluoro-4-(4-methylpiperidin-1-yl)phenyl]-5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?
The IUPAC name of [(2S)-1-[2-[6-[(5R)-1-[3,5-difluoro-4-(4-methylpiperidin-1-yl)phenyl]-5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid (CID 87082967) is [(2S)-1-[2-[6-[(5R)-1-[3,5-difluoro-4-(4-methylpiperidin-1-yl)phenyl]-5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid.
What is the SMILES notation for [(2S)-1-[2-[6-[(5R)-1-[3,5-difluoro-4-(4-methylpiperidin-1-yl)phenyl]-5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?
The canonical SMILES for [(2S)-1-[2-[6-[(5R)-1-[3,5-difluoro-4-(4-methylpiperidin-1-yl)phenyl]-5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid is COC(=O)NC(C(=O)N1CCCC1c1nc2ccc([C@H]3CCC(c4ccc5nc(-c6cccn6C(=O)[C@H](C(C)C)N(C)C(=O)O)[nH]c5c4)N3c3cc(F)c(N4CCC(C)CC4)c(F)c3)cc2[nH]1)C(C)C.
What is the InChIKey of [(2S)-1-[2-[6-[(5R)-1-[3,5-difluoro-4-(4-methylpiperidin-1-yl)phenyl]-5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?
The InChIKey is GMJKSMXNIZRJND-TTWSIHCPSA-N. The full InChI is InChI=1S/C52H62F2N10O6/c1-28(2)44(59-51(67)70-7)49(65)62-20-8-10-42(62)47-55-36-14-12-31(24-38(36)57-47)40-16-17-41(64(40)33-26-34(53)46(35(54)27-33)61-22-18-30(5)19-23-61)32-13-15-37-39(25-32)58-48(56-37)43-11-9-21-63(43)50(66)45(29(3)4)60(6)52(68)69/h9,11-15,21,24-30,40-42,44-45H,8,10,16-20,22-23H2,1-7H3,(H,55,57)(H,56,58)(H,59,67)(H,68,69)/t40-,41?,42?,44?,45+/m1/s1.
What are the key properties of [(2S)-1-[2-[6-[(5R)-1-[3,5-difluoro-4-(4-methylpiperidin-1-yl)phenyl]-5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?
[(2S)-1-[2-[6-[(5R)-1-[3,5-difluoro-4-(4-methylpiperidin-1-yl)phenyl]-5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid has a molecular weight of 961.13 g/mol, XLogP of 9.82, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-[6-[(5R)-1-[3,5-difluoro-4-(4-methylpiperidin-1-yl)phenyl]-5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 87082967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).