(2R)-1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-[(2R)-3-methylbutan-2-yl]amino]-3-prop-2-enoxypropan-2-ol

C27H42N2O2 — CID 98623099

IUPAC(2R)-1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-[(2R)-3-methylbutan-2-yl]amino]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOC[C@H](O)CN(Cc1cccn1Cc1ccc(C(C)(C)C)cc1)[C@H](C)C(C)C
InChIInChI=1S/C27H42N2O2/c1-8-16-31-20-26(30)19-29(22(4)21(2)3)18-25-10-9-15-28(25)17-23-11-13-24(14-12-23)27(5,6)7/h8-15,21-22,26,30H,1,16-20H2,2-7H3/t22-,26-/m1/s1
InChIKeyNFTQYVKTVWIWRA-ATIYNZHBSA-N
MW426.65 g/mol
LogP5.24
Rot. Bonds12

About (2R)-1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-[(2R)-3-methylbutan-2-yl]amino]-3-prop-2-enoxypropan-2-ol

(2R)-1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-[(2R)-3-methylbutan-2-yl]amino]-3-prop-2-enoxypropan-2-ol (PubChem CID 98623099) has the molecular formula C27H42N2O2 and a molecular weight of 426.65 g/mol. Its IUPAC name is (2R)-1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-[(2R)-3-methylbutan-2-yl]amino]-3-prop-2-enoxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-[(2R)-3-methylbutan-2-yl]amino]-3-prop-2-enoxypropan-2-ol
PubChem CID98623099
Molecular FormulaC27H42N2O2
Molecular Weight426.65 g/mol
Exact Mass426.32
IUPAC Name(2R)-1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-[(2R)-3-methylbutan-2-yl]amino]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOC[C@H](O)CN(Cc1cccn1Cc1ccc(C(C)(C)C)cc1)[C@H](C)C(C)C
InChIInChI=1S/C27H42N2O2/c1-8-16-31-20-26(30)19-29(22(4)21(2)3)18-25-10-9-15-28(25)17-23-11-13-24(14-12-23)27(5,6)7/h8-15,21-22,26,30H,1,16-20H2,2-7H3/t22-,26-/m1/s1
InChIKeyNFTQYVKTVWIWRA-ATIYNZHBSA-N
XLogP5.24
TPSA37.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.65
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol
CID 42666530
1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]-3-methoxypropan-2-ol
CID 42794817
1-[benzyl-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl]amino]hex-5-en-2-ol
CID 42794802
1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]pentan-2-ol
CID 42794821
(2S)-1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]-3-methylbutan-2-ol
CID 7411937
(2R)-3-methyl-N-[(4-methylphenyl)methyl]-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]butan-2-amine
CID 93116310
(2R)-N-[(4-fluorophenyl)methyl]-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-methylbutan-2-amine
CID 93116782
(2S)-1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(cyclohexylmethyl)amino]-3-phenylmethoxypropan-2-ol
CID 93116231
1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]pentan-2-ol
CID 46128305
1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol
CID 42794916
(2R)-3-methyl-N-prop-2-enyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]butan-2-amine
CID 7207186
[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methanol
CID 66398893

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-[(2R)-3-methylbutan-2-yl]amino]-3-prop-2-enoxypropan-2-ol?
The IUPAC name of (2R)-1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-[(2R)-3-methylbutan-2-yl]amino]-3-prop-2-enoxypropan-2-ol (CID 98623099) is (2R)-1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-[(2R)-3-methylbutan-2-yl]amino]-3-prop-2-enoxypropan-2-ol.
What is the SMILES notation for (2R)-1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-[(2R)-3-methylbutan-2-yl]amino]-3-prop-2-enoxypropan-2-ol?
The canonical SMILES for (2R)-1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-[(2R)-3-methylbutan-2-yl]amino]-3-prop-2-enoxypropan-2-ol is C=CCOC[C@H](O)CN(Cc1cccn1Cc1ccc(C(C)(C)C)cc1)[C@H](C)C(C)C.
What is the InChIKey of (2R)-1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-[(2R)-3-methylbutan-2-yl]amino]-3-prop-2-enoxypropan-2-ol?
The InChIKey is NFTQYVKTVWIWRA-ATIYNZHBSA-N. The full InChI is InChI=1S/C27H42N2O2/c1-8-16-31-20-26(30)19-29(22(4)21(2)3)18-25-10-9-15-28(25)17-23-11-13-24(14-12-23)27(5,6)7/h8-15,21-22,26,30H,1,16-20H2,2-7H3/t22-,26-/m1/s1.
What are the key properties of (2R)-1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-[(2R)-3-methylbutan-2-yl]amino]-3-prop-2-enoxypropan-2-ol?
(2R)-1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-[(2R)-3-methylbutan-2-yl]amino]-3-prop-2-enoxypropan-2-ol has a molecular weight of 426.65 g/mol, XLogP of 5.24, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-[(2R)-3-methylbutan-2-yl]amino]-3-prop-2-enoxypropan-2-ol is sourced from PubChem (CID 98623099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).