(2R,3S)-3-amino-1-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-4-[4-[(6-methyl-2-pyridinyl)amino]-3-pentylphenyl]butan-2-ol

C34H48N4O — CID 68697793

IUPAC(2R,3S)-3-amino-1-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-4-[4-[(6-methyl-2-pyridinyl)amino]-3-pentylphenyl]butan-2-ol
SMILESCCCCCc1cc(C[C@H](N)[C@H](O)CNC2(c3cccc(C(C)(C)C)c3)CC2)ccc1Nc1cccc(C)n1
InChIInChI=1S/C34H48N4O/c1-6-7-8-12-26-20-25(16-17-30(26)38-32-15-9-11-24(2)37-32)21-29(35)31(39)23-36-34(18-19-34)28-14-10-13-27(22-28)33(3,4)5/h9-11,13-17,20,22,29,31,36,39H,6-8,12,18-19,21,23,35H2,1-5H3,(H,37,38)/t29-,31+/m0/s1
InChIKeyRFDJHTXGGOZDNG-IGYGKHONSA-N
MW528.79 g/mol
LogP6.67
Rot. Bonds13

About (2R,3S)-3-amino-1-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-4-[4-[(6-methyl-2-pyridinyl)amino]-3-pentylphenyl]butan-2-ol

(2R,3S)-3-amino-1-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-4-[4-[(6-methyl-2-pyridinyl)amino]-3-pentylphenyl]butan-2-ol (PubChem CID 68697793) has the molecular formula C34H48N4O and a molecular weight of 528.79 g/mol. Its IUPAC name is (2R,3S)-3-amino-1-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-4-[4-[(6-methyl-2-pyridinyl)amino]-3-pentylphenyl]butan-2-ol.

Molecular Properties

Compound Name(2R,3S)-3-amino-1-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-4-[4-[(6-methyl-2-pyridinyl)amino]-3-pentylphenyl]butan-2-ol
PubChem CID68697793
Molecular FormulaC34H48N4O
Molecular Weight528.79 g/mol
Exact Mass528.38
IUPAC Name(2R,3S)-3-amino-1-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-4-[4-[(6-methyl-2-pyridinyl)amino]-3-pentylphenyl]butan-2-ol
SMILESCCCCCc1cc(C[C@H](N)[C@H](O)CNC2(c3cccc(C(C)(C)C)c3)CC2)ccc1Nc1cccc(C)n1
InChIInChI=1S/C34H48N4O/c1-6-7-8-12-26-20-25(16-17-30(26)38-32-15-9-11-24(2)37-32)21-29(35)31(39)23-36-34(18-19-34)28-14-10-13-27(22-28)33(3,4)5/h9-11,13-17,20,22,29,31,36,39H,6-8,12,18-19,21,23,35H2,1-5H3,(H,37,38)/t29-,31+/m0/s1
InChIKeyRFDJHTXGGOZDNG-IGYGKHONSA-N
XLogP6.67
TPSA83.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.79
LogP ≤ 56.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-amino-1-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-4-[4-[(6-methyl-2-pyridinyl)amino]-3-pentylphenyl]butan-2-ol?
The IUPAC name of (2R,3S)-3-amino-1-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-4-[4-[(6-methyl-2-pyridinyl)amino]-3-pentylphenyl]butan-2-ol (CID 68697793) is (2R,3S)-3-amino-1-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-4-[4-[(6-methyl-2-pyridinyl)amino]-3-pentylphenyl]butan-2-ol.
What is the SMILES notation for (2R,3S)-3-amino-1-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-4-[4-[(6-methyl-2-pyridinyl)amino]-3-pentylphenyl]butan-2-ol?
The canonical SMILES for (2R,3S)-3-amino-1-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-4-[4-[(6-methyl-2-pyridinyl)amino]-3-pentylphenyl]butan-2-ol is CCCCCc1cc(C[C@H](N)[C@H](O)CNC2(c3cccc(C(C)(C)C)c3)CC2)ccc1Nc1cccc(C)n1.
What is the InChIKey of (2R,3S)-3-amino-1-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-4-[4-[(6-methyl-2-pyridinyl)amino]-3-pentylphenyl]butan-2-ol?
The InChIKey is RFDJHTXGGOZDNG-IGYGKHONSA-N. The full InChI is InChI=1S/C34H48N4O/c1-6-7-8-12-26-20-25(16-17-30(26)38-32-15-9-11-24(2)37-32)21-29(35)31(39)23-36-34(18-19-34)28-14-10-13-27(22-28)33(3,4)5/h9-11,13-17,20,22,29,31,36,39H,6-8,12,18-19,21,23,35H2,1-5H3,(H,37,38)/t29-,31+/m0/s1.
What are the key properties of (2R,3S)-3-amino-1-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-4-[4-[(6-methyl-2-pyridinyl)amino]-3-pentylphenyl]butan-2-ol?
(2R,3S)-3-amino-1-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-4-[4-[(6-methyl-2-pyridinyl)amino]-3-pentylphenyl]butan-2-ol has a molecular weight of 528.79 g/mol, XLogP of 6.67, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-amino-1-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-4-[4-[(6-methyl-2-pyridinyl)amino]-3-pentylphenyl]butan-2-ol is sourced from PubChem (CID 68697793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).