N-[1-[1-[(3S)-3-[acetyl(methyl)amino]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]imidazol-4-yl]-2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentanamide

C29H40F2N6O3 — CID 90826554

IUPACN-[1-[1-[(3S)-3-[acetyl(methyl)amino]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]imidazol-4-yl]-2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentanamide
SMILESCCCC(NC1CCc2cc(F)cc(F)c2C1)C(=O)Nc1cn(C(C)(C)C(=O)N2CC[C@H](N(C)C(C)=O)C2)cn1
InChIInChI=1S/C29H40F2N6O3/c1-6-7-25(33-21-9-8-19-12-20(30)13-24(31)23(19)14-21)27(39)34-26-16-37(17-32-26)29(3,4)28(40)36-11-10-22(15-36)35(5)18(2)38/h12-13,16-17,21-22,25,33H,6-11,14-15H2,1-5H3,(H,34,39)/t21?,22-,25?/m0/s1
InChIKeyJLXURKOJNQCELL-YGWFNULRSA-N
MW558.67 g/mol
LogP3.23
Rot. Bonds9

About N-[1-[1-[(3S)-3-[acetyl(methyl)amino]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]imidazol-4-yl]-2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentanamide

N-[1-[1-[(3S)-3-[acetyl(methyl)amino]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]imidazol-4-yl]-2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentanamide (PubChem CID 90826554) has the molecular formula C29H40F2N6O3 and a molecular weight of 558.67 g/mol. Its IUPAC name is N-[1-[1-[(3S)-3-[acetyl(methyl)amino]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]imidazol-4-yl]-2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentanamide.

Molecular Properties

Compound NameN-[1-[1-[(3S)-3-[acetyl(methyl)amino]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]imidazol-4-yl]-2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentanamide
PubChem CID90826554
Molecular FormulaC29H40F2N6O3
Molecular Weight558.67 g/mol
Exact Mass558.31
IUPAC NameN-[1-[1-[(3S)-3-[acetyl(methyl)amino]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]imidazol-4-yl]-2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentanamide
SMILESCCCC(NC1CCc2cc(F)cc(F)c2C1)C(=O)Nc1cn(C(C)(C)C(=O)N2CC[C@H](N(C)C(C)=O)C2)cn1
InChIInChI=1S/C29H40F2N6O3/c1-6-7-25(33-21-9-8-19-12-20(30)13-24(31)23(19)14-21)27(39)34-26-16-37(17-32-26)29(3,4)28(40)36-11-10-22(15-36)35(5)18(2)38/h12-13,16-17,21-22,25,33H,6-11,14-15H2,1-5H3,(H,34,39)/t21?,22-,25?/m0/s1
InChIKeyJLXURKOJNQCELL-YGWFNULRSA-N
XLogP3.23
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.67
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[(3S)-3-[acetyl(methyl)amino]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]imidazol-4-yl]-2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentanamide?
The IUPAC name of N-[1-[1-[(3S)-3-[acetyl(methyl)amino]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]imidazol-4-yl]-2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentanamide (CID 90826554) is N-[1-[1-[(3S)-3-[acetyl(methyl)amino]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]imidazol-4-yl]-2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentanamide.
What is the SMILES notation for N-[1-[1-[(3S)-3-[acetyl(methyl)amino]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]imidazol-4-yl]-2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentanamide?
The canonical SMILES for N-[1-[1-[(3S)-3-[acetyl(methyl)amino]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]imidazol-4-yl]-2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentanamide is CCCC(NC1CCc2cc(F)cc(F)c2C1)C(=O)Nc1cn(C(C)(C)C(=O)N2CC[C@H](N(C)C(C)=O)C2)cn1.
What is the InChIKey of N-[1-[1-[(3S)-3-[acetyl(methyl)amino]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]imidazol-4-yl]-2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentanamide?
The InChIKey is JLXURKOJNQCELL-YGWFNULRSA-N. The full InChI is InChI=1S/C29H40F2N6O3/c1-6-7-25(33-21-9-8-19-12-20(30)13-24(31)23(19)14-21)27(39)34-26-16-37(17-32-26)29(3,4)28(40)36-11-10-22(15-36)35(5)18(2)38/h12-13,16-17,21-22,25,33H,6-11,14-15H2,1-5H3,(H,34,39)/t21?,22-,25?/m0/s1.
What are the key properties of N-[1-[1-[(3S)-3-[acetyl(methyl)amino]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]imidazol-4-yl]-2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentanamide?
N-[1-[1-[(3S)-3-[acetyl(methyl)amino]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]imidazol-4-yl]-2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentanamide has a molecular weight of 558.67 g/mol, XLogP of 3.23, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[(3S)-3-[acetyl(methyl)amino]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]imidazol-4-yl]-2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentanamide is sourced from PubChem (CID 90826554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).