[(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]carbamic acid

C41H43N9O8S — CID 68579685

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]carbamic acid
SMILESCOC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](C)NC(=O)O)[nH]5)cc4n(S(=O)(=O)c4ccccc4)c3c2)[nH]1
InChIInChI=1S/C41H43N9O8S/c1-23(44-40(53)54)38(51)48-17-7-11-32(48)36-42-21-30(46-36)25-13-15-28-29-16-14-26(20-35(29)50(34(28)19-25)59(56,57)27-9-5-4-6-10-27)31-22-43-37(47-31)33-12-8-18-49(33)39(52)24(2)45-41(55)58-3/h4-6,9-10,13-16,19-24,32-33,44H,7-8,11-12,17-18H2,1-3H3,(H,42,46)(H,43,47)(H,45,55)(H,53,54)/t23-,24-,32-,33-/m0/s1
InChIKeyHJPXRBRCPUKNEX-JTZJJITPSA-N
MW821.92 g/mol
LogP5.54
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]carbamic 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]carbamic acid (PubChem CID 68579685) has the molecular formula C41H43N9O8S and a molecular weight of 821.92 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]carbamic 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]carbamic acid
PubChem CID68579685
Molecular FormulaC41H43N9O8S
Molecular Weight821.92 g/mol
Exact Mass821.30
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]carbamic acid
SMILESCOC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](C)NC(=O)O)[nH]5)cc4n(S(=O)(=O)c4ccccc4)c3c2)[nH]1
InChIInChI=1S/C41H43N9O8S/c1-23(44-40(53)54)38(51)48-17-7-11-32(48)36-42-21-30(46-36)25-13-15-28-29-16-14-26(20-35(29)50(34(28)19-25)59(56,57)27-9-5-4-6-10-27)31-22-43-37(47-31)33-12-8-18-49(33)39(52)24(2)45-41(55)58-3/h4-6,9-10,13-16,19-24,32-33,44H,7-8,11-12,17-18H2,1-3H3,(H,42,46)(H,43,47)(H,45,55)(H,53,54)/t23-,24-,32-,33-/m0/s1
InChIKeyHJPXRBRCPUKNEX-JTZJJITPSA-N
XLogP5.54
TPSA224.71 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.92
LogP ≤ 55.54
H-Bond Donors ≤ 55
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]carbamic 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]carbamic 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]carbamic acid (CID 68579685) 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]carbamic 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]carbamic 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]carbamic acid is COC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](C)NC(=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]carbamic acid?
The InChIKey is HJPXRBRCPUKNEX-JTZJJITPSA-N. The full InChI is InChI=1S/C41H43N9O8S/c1-23(44-40(53)54)38(51)48-17-7-11-32(48)36-42-21-30(46-36)25-13-15-28-29-16-14-26(20-35(29)50(34(28)19-25)59(56,57)27-9-5-4-6-10-27)31-22-43-37(47-31)33-12-8-18-49(33)39(52)24(2)45-41(55)58-3/h4-6,9-10,13-16,19-24,32-33,44H,7-8,11-12,17-18H2,1-3H3,(H,42,46)(H,43,47)(H,45,55)(H,53,54)/t23-,24-,32-,33-/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]carbamic 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]carbamic acid has a molecular weight of 821.92 g/mol, XLogP of 5.54, 10 rotatable bonds, 5 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]carbamic acid is sourced from PubChem (CID 68579685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).