[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

C54H65N11O7 — CID 87572756

IUPAC[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)O)C(C)C)[nH]c5c4)N3c3cccc(-c4ccc(N5CCOCC5)nc4)c3)cc2[nH]1)C(C)C
InChIInChI=1S/C54H65N11O7/c1-31(2)47(60-53(68)69)51(66)63-21-7-11-44(63)49-56-38-16-13-34(28-40(38)58-49)42-18-19-43(65(42)37-10-6-9-33(27-37)36-15-20-46(55-30-36)62-23-25-72-26-24-62)35-14-17-39-41(29-35)59-50(57-39)45-12-8-22-64(45)52(67)48(32(3)4)61-54(70)71-5/h6,9-10,13-17,20,27-32,42-45,47-48,60H,7-8,11-12,18-19,21-26H2,1-5H3,(H,56,58)(H,57,59)(H,61,70)(H,68,69)/t42-,43-,44+,45+,47+,48+/m1/s1
InChIKeyJJLOVFOLXYBFKM-FCOSGOOUSA-N
MW980.18 g/mol
LogP8.42
Rot. Bonds13

About [(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 87572756) has the molecular formula C54H65N11O7 and a molecular weight of 980.18 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
PubChem CID87572756
Molecular FormulaC54H65N11O7
Molecular Weight980.18 g/mol
Exact Mass979.51
IUPAC Name[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)O)C(C)C)[nH]c5c4)N3c3cccc(-c4ccc(N5CCOCC5)nc4)c3)cc2[nH]1)C(C)C
InChIInChI=1S/C54H65N11O7/c1-31(2)47(60-53(68)69)51(66)63-21-7-11-44(63)49-56-38-16-13-34(28-40(38)58-49)42-18-19-43(65(42)37-10-6-9-33(27-37)36-15-20-46(55-30-36)62-23-25-72-26-24-62)35-14-17-39-41(29-35)59-50(57-39)45-12-8-22-64(45)52(67)48(32(3)4)61-54(70)71-5/h6,9-10,13-17,20,27-32,42-45,47-48,60H,7-8,11-12,18-19,21-26H2,1-5H3,(H,56,58)(H,57,59)(H,61,70)(H,68,69)/t42-,43-,44+,45+,47+,48+/m1/s1
InChIKeyJJLOVFOLXYBFKM-FCOSGOOUSA-N
XLogP8.42
TPSA214.24 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500980.18
LogP ≤ 58.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze [(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 87572756) is [(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)O)C(C)C)[nH]c5c4)N3c3cccc(-c4ccc(N5CCOCC5)nc4)c3)cc2[nH]1)C(C)C.
What is the InChIKey of [(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?
The InChIKey is JJLOVFOLXYBFKM-FCOSGOOUSA-N. The full InChI is InChI=1S/C54H65N11O7/c1-31(2)47(60-53(68)69)51(66)63-21-7-11-44(63)49-56-38-16-13-34(28-40(38)58-49)42-18-19-43(65(42)37-10-6-9-33(27-37)36-15-20-46(55-30-36)62-23-25-72-26-24-62)35-14-17-39-41(29-35)59-50(57-39)45-12-8-22-64(45)52(67)48(32(3)4)61-54(70)71-5/h6,9-10,13-17,20,27-32,42-45,47-48,60H,7-8,11-12,18-19,21-26H2,1-5H3,(H,56,58)(H,57,59)(H,61,70)(H,68,69)/t42-,43-,44+,45+,47+,48+/m1/s1.
What are the key properties of [(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?
[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 980.18 g/mol, XLogP of 8.42, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 87572756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).