[(2S)-1-[(2S)-2-[5-[9-(benzenesulfonyl)-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid

C42H45N9O8S — CID 68797780

IUPAC[(2S)-1-[(2S)-2-[5-[9-(benzenesulfonyl)-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid
SMILESCOC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](C)N(C)C(=O)O)[nH]5)cc4n(S(=O)(=O)c4ccccc4)c3c2)[nH]1
InChIInChI=1S/C42H45N9O8S/c1-24(45-41(54)59-4)39(52)49-18-8-12-33(49)37-43-22-31(46-37)26-14-16-29-30-17-15-27(21-36(30)51(35(29)20-26)60(57,58)28-10-6-5-7-11-28)32-23-44-38(47-32)34-13-9-19-50(34)40(53)25(2)48(3)42(55)56/h5-7,10-11,14-17,20-25,33-34H,8-9,12-13,18-19H2,1-4H3,(H,43,46)(H,44,47)(H,45,54)(H,55,56)/t24-,25-,33-,34-/m0/s1
InChIKeyLJAHLOBRNKEKGJ-SNDUSBECSA-N
MW835.94 g/mol
LogP5.88
Rot. Bonds10

About [(2S)-1-[(2S)-2-[5-[9-(benzenesulfonyl)-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid

[(2S)-1-[(2S)-2-[5-[9-(benzenesulfonyl)-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid (PubChem CID 68797780) has the molecular formula C42H45N9O8S and a molecular weight of 835.94 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[5-[9-(benzenesulfonyl)-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[(2S)-1-[(2S)-2-[5-[9-(benzenesulfonyl)-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid
PubChem CID68797780
Molecular FormulaC42H45N9O8S
Molecular Weight835.94 g/mol
Exact Mass835.31
IUPAC Name[(2S)-1-[(2S)-2-[5-[9-(benzenesulfonyl)-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid
SMILESCOC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](C)N(C)C(=O)O)[nH]5)cc4n(S(=O)(=O)c4ccccc4)c3c2)[nH]1
InChIInChI=1S/C42H45N9O8S/c1-24(45-41(54)59-4)39(52)49-18-8-12-33(49)37-43-22-31(46-37)26-14-16-29-30-17-15-27(21-36(30)51(35(29)20-26)60(57,58)28-10-6-5-7-11-28)32-23-44-38(47-32)34-13-9-19-50(34)40(53)25(2)48(3)42(55)56/h5-7,10-11,14-17,20-25,33-34H,8-9,12-13,18-19H2,1-4H3,(H,43,46)(H,44,47)(H,45,54)(H,55,56)/t24-,25-,33-,34-/m0/s1
InChIKeyLJAHLOBRNKEKGJ-SNDUSBECSA-N
XLogP5.88
TPSA215.92 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.94
LogP ≤ 55.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze [(2S)-1-[(2S)-2-[5-[9-(benzenesulfonyl)-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-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)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid?
The IUPAC name of [(2S)-1-[(2S)-2-[5-[9-(benzenesulfonyl)-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid (CID 68797780) is [(2S)-1-[(2S)-2-[5-[9-(benzenesulfonyl)-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid.
What is the SMILES notation for [(2S)-1-[(2S)-2-[5-[9-(benzenesulfonyl)-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid?
The canonical SMILES for [(2S)-1-[(2S)-2-[5-[9-(benzenesulfonyl)-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid is COC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](C)N(C)C(=O)O)[nH]5)cc4n(S(=O)(=O)c4ccccc4)c3c2)[nH]1.
What is the InChIKey of [(2S)-1-[(2S)-2-[5-[9-(benzenesulfonyl)-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid?
The InChIKey is LJAHLOBRNKEKGJ-SNDUSBECSA-N. The full InChI is InChI=1S/C42H45N9O8S/c1-24(45-41(54)59-4)39(52)49-18-8-12-33(49)37-43-22-31(46-37)26-14-16-29-30-17-15-27(21-36(30)51(35(29)20-26)60(57,58)28-10-6-5-7-11-28)32-23-44-38(47-32)34-13-9-19-50(34)40(53)25(2)48(3)42(55)56/h5-7,10-11,14-17,20-25,33-34H,8-9,12-13,18-19H2,1-4H3,(H,43,46)(H,44,47)(H,45,54)(H,55,56)/t24-,25-,33-,34-/m0/s1.
What are the key properties of [(2S)-1-[(2S)-2-[5-[9-(benzenesulfonyl)-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid?
[(2S)-1-[(2S)-2-[5-[9-(benzenesulfonyl)-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid has a molecular weight of 835.94 g/mol, XLogP of 5.88, 10 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)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 68797780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).