(1S)-1-[4-[2-[6-[2-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]ethynyl]-3H-pyrrol-2-yl]-2,2-dimethylpropan-1-amine

C31H35N5 — CID 147186311

IUPAC(1S)-1-[4-[2-[6-[2-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]ethynyl]-3H-pyrrol-2-yl]-2,2-dimethylpropan-1-amine
SMILESCC(C)(C)[C@H](N)C1=NC=C(C#Cc2ccc3cc(C#Cc4cnc([C@@H](N)C(C)(C)C)[nH]4)ccc3c2)C1
InChIInChI=1S/C31H35N5/c1-30(2,3)27(32)26-17-22(18-34-26)8-7-20-9-12-24-16-21(10-13-23(24)15-20)11-14-25-19-35-29(36-25)28(33)31(4,5)6/h9-10,12-13,15-16,18-19,27-28H,17,32-33H2,1-6H3,(H,35,36)/t27-,28-/m1/s1
InChIKeyCAOCCUVNCYVSMB-VSGBNLITSA-N
MW477.66 g/mol
LogP5.46
Rot. Bonds2

About (1S)-1-[4-[2-[6-[2-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]ethynyl]-3H-pyrrol-2-yl]-2,2-dimethylpropan-1-amine

(1S)-1-[4-[2-[6-[2-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]ethynyl]-3H-pyrrol-2-yl]-2,2-dimethylpropan-1-amine (PubChem CID 147186311) has the molecular formula C31H35N5 and a molecular weight of 477.66 g/mol. Its IUPAC name is (1S)-1-[4-[2-[6-[2-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]ethynyl]-3H-pyrrol-2-yl]-2,2-dimethylpropan-1-amine.

Molecular Properties

Compound Name(1S)-1-[4-[2-[6-[2-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]ethynyl]-3H-pyrrol-2-yl]-2,2-dimethylpropan-1-amine
PubChem CID147186311
Molecular FormulaC31H35N5
Molecular Weight477.66 g/mol
Exact Mass477.29
IUPAC Name(1S)-1-[4-[2-[6-[2-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]ethynyl]-3H-pyrrol-2-yl]-2,2-dimethylpropan-1-amine
SMILESCC(C)(C)[C@H](N)C1=NC=C(C#Cc2ccc3cc(C#Cc4cnc([C@@H](N)C(C)(C)C)[nH]4)ccc3c2)C1
InChIInChI=1S/C31H35N5/c1-30(2,3)27(32)26-17-22(18-34-26)8-7-20-9-12-24-16-21(10-13-23(24)15-20)11-14-25-19-35-29(36-25)28(33)31(4,5)6/h9-10,12-13,15-16,18-19,27-28H,17,32-33H2,1-6H3,(H,35,36)/t27-,28-/m1/s1
InChIKeyCAOCCUVNCYVSMB-VSGBNLITSA-N
XLogP5.46
TPSA93.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.66
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S)-1-[4-[2-[6-[2-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]ethynyl]-3H-pyrrol-2-yl]-2,2-dimethylpropan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-[2-[6-[2-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]ethynyl]-3H-pyrrol-2-yl]-2,2-dimethylpropan-1-amine?
The IUPAC name of (1S)-1-[4-[2-[6-[2-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]ethynyl]-3H-pyrrol-2-yl]-2,2-dimethylpropan-1-amine (CID 147186311) is (1S)-1-[4-[2-[6-[2-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]ethynyl]-3H-pyrrol-2-yl]-2,2-dimethylpropan-1-amine.
What is the SMILES notation for (1S)-1-[4-[2-[6-[2-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]ethynyl]-3H-pyrrol-2-yl]-2,2-dimethylpropan-1-amine?
The canonical SMILES for (1S)-1-[4-[2-[6-[2-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]ethynyl]-3H-pyrrol-2-yl]-2,2-dimethylpropan-1-amine is CC(C)(C)[C@H](N)C1=NC=C(C#Cc2ccc3cc(C#Cc4cnc([C@@H](N)C(C)(C)C)[nH]4)ccc3c2)C1.
What is the InChIKey of (1S)-1-[4-[2-[6-[2-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]ethynyl]-3H-pyrrol-2-yl]-2,2-dimethylpropan-1-amine?
The InChIKey is CAOCCUVNCYVSMB-VSGBNLITSA-N. The full InChI is InChI=1S/C31H35N5/c1-30(2,3)27(32)26-17-22(18-34-26)8-7-20-9-12-24-16-21(10-13-23(24)15-20)11-14-25-19-35-29(36-25)28(33)31(4,5)6/h9-10,12-13,15-16,18-19,27-28H,17,32-33H2,1-6H3,(H,35,36)/t27-,28-/m1/s1.
What are the key properties of (1S)-1-[4-[2-[6-[2-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]ethynyl]-3H-pyrrol-2-yl]-2,2-dimethylpropan-1-amine?
(1S)-1-[4-[2-[6-[2-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]ethynyl]-3H-pyrrol-2-yl]-2,2-dimethylpropan-1-amine has a molecular weight of 477.66 g/mol, XLogP of 5.46, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-[2-[6-[2-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]ethynyl]-3H-pyrrol-2-yl]-2,2-dimethylpropan-1-amine is sourced from PubChem (CID 147186311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).