(2S)-2-[[(1R,2R)-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1,2-bis(4-methylphenyl)ethyl]amino]-3-methylbutan-1-ol

C26H40N2O2 — CID 10669389

IUPAC(2S)-2-[[(1R,2R)-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1,2-bis(4-methylphenyl)ethyl]amino]-3-methylbutan-1-ol
SMILESCc1ccc([C@@H](N[C@H](CO)C(C)C)[C@H](N[C@H](CO)C(C)C)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H40N2O2/c1-17(2)23(15-29)27-25(21-11-7-19(5)8-12-21)26(28-24(16-30)18(3)4)22-13-9-20(6)10-14-22/h7-14,17-18,23-30H,15-16H2,1-6H3/t23-,24-,25-,26-/m1/s1
InChIKeyBTVJJSZYSOONMC-VEYUFSJPSA-N
MW412.62 g/mol
LogP4.30
Rot. Bonds11

About (2S)-2-[[(1R,2R)-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1,2-bis(4-methylphenyl)ethyl]amino]-3-methylbutan-1-ol

(2S)-2-[[(1R,2R)-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1,2-bis(4-methylphenyl)ethyl]amino]-3-methylbutan-1-ol (PubChem CID 10669389) has the molecular formula C26H40N2O2 and a molecular weight of 412.62 g/mol. Its IUPAC name is (2S)-2-[[(1R,2R)-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1,2-bis(4-methylphenyl)ethyl]amino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[(1R,2R)-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1,2-bis(4-methylphenyl)ethyl]amino]-3-methylbutan-1-ol
PubChem CID10669389
Molecular FormulaC26H40N2O2
Molecular Weight412.62 g/mol
Exact Mass412.31
IUPAC Name(2S)-2-[[(1R,2R)-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1,2-bis(4-methylphenyl)ethyl]amino]-3-methylbutan-1-ol
SMILESCc1ccc([C@@H](N[C@H](CO)C(C)C)[C@H](N[C@H](CO)C(C)C)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H40N2O2/c1-17(2)23(15-29)27-25(21-11-7-19(5)8-12-21)26(28-24(16-30)18(3)4)22-13-9-20(6)10-14-22/h7-14,17-18,23-30H,15-16H2,1-6H3/t23-,24-,25-,26-/m1/s1
InChIKeyBTVJJSZYSOONMC-VEYUFSJPSA-N
XLogP4.30
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.62
LogP ≤ 54.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R,2R)-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1,2-bis(4-methylphenyl)ethyl]amino]-3-methylbutan-1-ol?
The IUPAC name of (2S)-2-[[(1R,2R)-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1,2-bis(4-methylphenyl)ethyl]amino]-3-methylbutan-1-ol (CID 10669389) is (2S)-2-[[(1R,2R)-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1,2-bis(4-methylphenyl)ethyl]amino]-3-methylbutan-1-ol.
What is the SMILES notation for (2S)-2-[[(1R,2R)-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1,2-bis(4-methylphenyl)ethyl]amino]-3-methylbutan-1-ol?
The canonical SMILES for (2S)-2-[[(1R,2R)-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1,2-bis(4-methylphenyl)ethyl]amino]-3-methylbutan-1-ol is Cc1ccc([C@@H](N[C@H](CO)C(C)C)[C@H](N[C@H](CO)C(C)C)c2ccc(C)cc2)cc1.
What is the InChIKey of (2S)-2-[[(1R,2R)-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1,2-bis(4-methylphenyl)ethyl]amino]-3-methylbutan-1-ol?
The InChIKey is BTVJJSZYSOONMC-VEYUFSJPSA-N. The full InChI is InChI=1S/C26H40N2O2/c1-17(2)23(15-29)27-25(21-11-7-19(5)8-12-21)26(28-24(16-30)18(3)4)22-13-9-20(6)10-14-22/h7-14,17-18,23-30H,15-16H2,1-6H3/t23-,24-,25-,26-/m1/s1.
What are the key properties of (2S)-2-[[(1R,2R)-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1,2-bis(4-methylphenyl)ethyl]amino]-3-methylbutan-1-ol?
(2S)-2-[[(1R,2R)-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1,2-bis(4-methylphenyl)ethyl]amino]-3-methylbutan-1-ol has a molecular weight of 412.62 g/mol, XLogP of 4.30, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1R,2R)-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1,2-bis(4-methylphenyl)ethyl]amino]-3-methylbutan-1-ol is sourced from PubChem (CID 10669389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).