N-[3-[5-[[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]-2-methylphenoxy]propyl]-N'-[2-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-3,3-dimethylbutylidene]hexanediamide

About N-[3-[5-[[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]-2-methylphenoxy]propyl]-N'-[2-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-3,3-dimethylbutylidene]hexanediamide

N-[3-[5-[[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]-2-methylphenoxy]propyl]-N'-[2-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-3,3-dimethylbutylidene]hexanediamide (PubChem CID 153380199) has the molecular formula C55H66N8O7S and a molecular weight of 983.25 g/mol. Its IUPAC name is N-[3-[5-[[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]-2-methylphenoxy]propyl]-N'-[2-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-3,3-dimethylbutylidene]hexanediamide.

Molecular Properties

Compound Name	N-[3-[5-[[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]-2-methylphenoxy]propyl]-N'-[2-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-3,3-dimethylbutylidene]hexanediamide
PubChem CID	153380199
Molecular Formula	C55H66N8O7S
Molecular Weight	983.25 g/mol
Exact Mass	982.48
IUPAC Name	N-[3-[5-[[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]-2-methylphenoxy]propyl]-N'-[2-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-3,3-dimethylbutylidene]hexanediamide
SMILES	Cc1ccc(C(=O)N[C@@H]2CCc3ccc(-c4cn5c(n4)CCC5)cc32)cc1OCCCNC(=O)CCCCC(=O)/N=C/C(C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
InChI	InChI=1S/C55H66N8O7S/c1-34-13-16-40(52(67)61-44-22-21-37-19-20-39(26-42(37)44)45-32-62-24-8-10-48(62)60-45)27-47(34)70-25-9-23-56-49(65)11-6-7-12-50(66)57-30-43(55(3,4)5)54(69)63-31-41(64)28-46(63)53(68)58-29-36-14-17-38(18-15-36)51-35(2)59-33-71-51/h13-20,26-27,30,32-33,41,43-44,46,64H,6-12,21-25,28-29,31H2,1-5H3,(H,56,65)(H,58,68)(H,61,67)/b57-30+/t41-,43?,44-,46+/m1/s1
InChIKey	CNIWDKWVPIWWQY-UWAOXUQWSA-N
XLogP	7.64
TPSA	197.21 Å²
H-Bond Donors	4
H-Bond Acceptors	11
Rotatable Bonds	19
Heavy Atoms	71
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	983.25
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]-2-methylphenoxy]propyl]-N'-[2-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-3,3-dimethylbutylidene]hexanediamide?

The IUPAC name of N-[3-[5-[[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]-2-methylphenoxy]propyl]-N'-[2-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-3,3-dimethylbutylidene]hexanediamide (CID 153380199) is N-[3-[5-[[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]-2-methylphenoxy]propyl]-N'-[2-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-3,3-dimethylbutylidene]hexanediamide.

What is the SMILES notation for N-[3-[5-[[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]-2-methylphenoxy]propyl]-N'-[2-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-3,3-dimethylbutylidene]hexanediamide?

The canonical SMILES for N-[3-[5-[[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]-2-methylphenoxy]propyl]-N'-[2-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-3,3-dimethylbutylidene]hexanediamide is Cc1ccc(C(=O)N[C@@H]2CCc3ccc(-c4cn5c(n4)CCC5)cc32)cc1OCCCNC(=O)CCCCC(=O)/N=C/C(C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C.

What is the InChIKey of N-[3-[5-[[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]-2-methylphenoxy]propyl]-N'-[2-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-3,3-dimethylbutylidene]hexanediamide?

The InChIKey is CNIWDKWVPIWWQY-UWAOXUQWSA-N. The full InChI is InChI=1S/C55H66N8O7S/c1-34-13-16-40(52(67)61-44-22-21-37-19-20-39(26-42(37)44)45-32-62-24-8-10-48(62)60-45)27-47(34)70-25-9-23-56-49(65)11-6-7-12-50(66)57-30-43(55(3,4)5)54(69)63-31-41(64)28-46(63)53(68)58-29-36-14-17-38(18-15-36)51-35(2)59-33-71-51/h13-20,26-27,30,32-33,41,43-44,46,64H,6-12,21-25,28-29,31H2,1-5H3,(H,56,65)(H,58,68)(H,61,67)/b57-30+/t41-,43?,44-,46+/m1/s1.

What are the key properties of N-[3-[5-[[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]-2-methylphenoxy]propyl]-N'-[2-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-3,3-dimethylbutylidene]hexanediamide?

Where does this data come from?

All data for N-[3-[5-[[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]-2-methylphenoxy]propyl]-N'-[2-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-3,3-dimethylbutylidene]hexanediamide is sourced from PubChem (CID 153380199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).