[(2S)-1-[(2S)-2-[5-[9-(benzenesulfonyl)-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid

C46H53N9O8S — CID 68796252

IUPAC[(2S)-1-[(2S)-2-[5-[9-(benzenesulfonyl)-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](C(C)C)N(C)C(=O)O)[nH]5)cc4n(S(=O)(=O)c4ccccc4)c3c2)[nH]1)C(C)C
InChIInChI=1S/C46H53N9O8S/c1-26(2)39(51-45(58)63-6)43(56)53-20-10-14-35(53)41-47-24-33(49-41)28-16-18-31-32-19-17-29(23-38(32)55(37(31)22-28)64(61,62)30-12-8-7-9-13-30)34-25-48-42(50-34)36-15-11-21-54(36)44(57)40(27(3)4)52(5)46(59)60/h7-9,12-13,16-19,22-27,35-36,39-40H,10-11,14-15,20-21H2,1-6H3,(H,47,49)(H,48,50)(H,51,58)(H,59,60)/t35-,36-,39-,40-/m0/s1
InChIKeyYWEYPOMMHFLNKM-KEAHXZLPSA-N
MW892.05 g/mol
LogP7.15
Rot. Bonds12

About [(2S)-1-[(2S)-2-[5-[9-(benzenesulfonyl)-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid

[(2S)-1-[(2S)-2-[5-[9-(benzenesulfonyl)-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid (PubChem CID 68796252) has the molecular formula C46H53N9O8S and a molecular weight of 892.05 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[5-[9-(benzenesulfonyl)-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[(2S)-1-[(2S)-2-[5-[9-(benzenesulfonyl)-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
PubChem CID68796252
Molecular FormulaC46H53N9O8S
Molecular Weight892.05 g/mol
Exact Mass891.37
IUPAC Name[(2S)-1-[(2S)-2-[5-[9-(benzenesulfonyl)-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](C(C)C)N(C)C(=O)O)[nH]5)cc4n(S(=O)(=O)c4ccccc4)c3c2)[nH]1)C(C)C
InChIInChI=1S/C46H53N9O8S/c1-26(2)39(51-45(58)63-6)43(56)53-20-10-14-35(53)41-47-24-33(49-41)28-16-18-31-32-19-17-29(23-38(32)55(37(31)22-28)64(61,62)30-12-8-7-9-13-30)34-25-48-42(50-34)36-15-11-21-54(36)44(57)40(27(3)4)52(5)46(59)60/h7-9,12-13,16-19,22-27,35-36,39-40H,10-11,14-15,20-21H2,1-6H3,(H,47,49)(H,48,50)(H,51,58)(H,59,60)/t35-,36-,39-,40-/m0/s1
InChIKeyYWEYPOMMHFLNKM-KEAHXZLPSA-N
XLogP7.15
TPSA215.92 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.05
LogP ≤ 57.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze [(2S)-1-[(2S)-2-[5-[9-(benzenesulfonyl)-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-[5-[9-(benzenesulfonyl)-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?
The IUPAC name of [(2S)-1-[(2S)-2-[5-[9-(benzenesulfonyl)-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid (CID 68796252) is [(2S)-1-[(2S)-2-[5-[9-(benzenesulfonyl)-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid.
What is the SMILES notation for [(2S)-1-[(2S)-2-[5-[9-(benzenesulfonyl)-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?
The canonical SMILES for [(2S)-1-[(2S)-2-[5-[9-(benzenesulfonyl)-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](C(C)C)N(C)C(=O)O)[nH]5)cc4n(S(=O)(=O)c4ccccc4)c3c2)[nH]1)C(C)C.
What is the InChIKey of [(2S)-1-[(2S)-2-[5-[9-(benzenesulfonyl)-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?
The InChIKey is YWEYPOMMHFLNKM-KEAHXZLPSA-N. The full InChI is InChI=1S/C46H53N9O8S/c1-26(2)39(51-45(58)63-6)43(56)53-20-10-14-35(53)41-47-24-33(49-41)28-16-18-31-32-19-17-29(23-38(32)55(37(31)22-28)64(61,62)30-12-8-7-9-13-30)34-25-48-42(50-34)36-15-11-21-54(36)44(57)40(27(3)4)52(5)46(59)60/h7-9,12-13,16-19,22-27,35-36,39-40H,10-11,14-15,20-21H2,1-6H3,(H,47,49)(H,48,50)(H,51,58)(H,59,60)/t35-,36-,39-,40-/m0/s1.
What are the key properties of [(2S)-1-[(2S)-2-[5-[9-(benzenesulfonyl)-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?
[(2S)-1-[(2S)-2-[5-[9-(benzenesulfonyl)-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid has a molecular weight of 892.05 g/mol, XLogP of 7.15, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S)-2-[5-[9-(benzenesulfonyl)-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 68796252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).