N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperidine-4-carboxamide

C35H47N5O3S — CID 58923119

IUPACN-[(2R)-1-amino-1-oxopropan-2-yl]-1-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperidine-4-carboxamide
SMILESCc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCN2CCC(C(=O)N[C@H](C)C(N)=O)CC2)c1
InChIInChI=1S/C35H47N5O3S/c1-20-16-21(2)18-24(17-20)30-27(12-15-39-13-10-23(11-14-39)32(42)37-22(3)31(36)41)28-19-29(44-33(28)38-30)35(4,5)34(43)40-25-6-7-26(40)9-8-25/h16-19,22-23,25-26,38H,6-15H2,1-5H3,(H2,36,41)(H,37,42)/t22-,25?,26?/m1/s1
InChIKeySSARPUJGAZPJOS-IKJWCUOUSA-N
MW617.86 g/mol
LogP5.19
Rot. Bonds9

About N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperidine-4-carboxamide

N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperidine-4-carboxamide (PubChem CID 58923119) has the molecular formula C35H47N5O3S and a molecular weight of 617.86 g/mol. Its IUPAC name is N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-amino-1-oxopropan-2-yl]-1-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperidine-4-carboxamide
PubChem CID58923119
Molecular FormulaC35H47N5O3S
Molecular Weight617.86 g/mol
Exact Mass617.34
IUPAC NameN-[(2R)-1-amino-1-oxopropan-2-yl]-1-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperidine-4-carboxamide
SMILESCc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCN2CCC(C(=O)N[C@H](C)C(N)=O)CC2)c1
InChIInChI=1S/C35H47N5O3S/c1-20-16-21(2)18-24(17-20)30-27(12-15-39-13-10-23(11-14-39)32(42)37-22(3)31(36)41)28-19-29(44-33(28)38-30)35(4,5)34(43)40-25-6-7-26(40)9-8-25/h16-19,22-23,25-26,38H,6-15H2,1-5H3,(H2,36,41)(H,37,42)/t22-,25?,26?/m1/s1
InChIKeySSARPUJGAZPJOS-IKJWCUOUSA-N
XLogP5.19
TPSA111.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.86
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperidine-4-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

1-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]-N-propan-2-ylpiperidine-4-carboxamide
CID 58735584
1-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]-N-cyclopropylpiperidine-4-carboxamide
CID 58735639
2-[4-[2-[4-(aminomethyl)piperidin-1-yl]ethyl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-2-yl]-1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methylpropan-1-one
CID 58735498
1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one
CID 58735730
N-[1-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperidin-4-yl]oxane-4-carboxamide
CID 58735644
1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-[4-(4-hydroxypiperidine-1-carbonyl)piperidin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one
CID 58940982
N-(1-amino-3-hydroxy-1-oxopropan-2-yl)-1-[2-[2-[1-(2-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperidine-4-carboxamide
CID 11215831
2-[4-[2-[4-[(3aS,6aR)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carbonyl]piperidin-1-yl]ethyl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-2-yl]-1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methylpropan-1-one
CID 58735641
1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-(3-morpholin-4-ylpyrrolidin-1-yl)ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one
CID 58735760
N-[1-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]pyrrolidin-3-yl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 58735693
2-[1-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]pyrrolidin-3-yl]-N-cyclopentylacetamide
CID 58735563
5-[[4-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperazin-1-yl]methyl]-1H-pyridin-2-one
CID 58735547

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperidine-4-carboxamide?
The IUPAC name of N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperidine-4-carboxamide (CID 58923119) is N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperidine-4-carboxamide?
The canonical SMILES for N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperidine-4-carboxamide is Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCN2CCC(C(=O)N[C@H](C)C(N)=O)CC2)c1.
What is the InChIKey of N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperidine-4-carboxamide?
The InChIKey is SSARPUJGAZPJOS-IKJWCUOUSA-N. The full InChI is InChI=1S/C35H47N5O3S/c1-20-16-21(2)18-24(17-20)30-27(12-15-39-13-10-23(11-14-39)32(42)37-22(3)31(36)41)28-19-29(44-33(28)38-30)35(4,5)34(43)40-25-6-7-26(40)9-8-25/h16-19,22-23,25-26,38H,6-15H2,1-5H3,(H2,36,41)(H,37,42)/t22-,25?,26?/m1/s1.
What are the key properties of N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperidine-4-carboxamide?
N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperidine-4-carboxamide has a molecular weight of 617.86 g/mol, XLogP of 5.19, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 58923119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).