2-[3-[(2R)-2-[[(2R)-2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[3-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]propyl]acetamide

C43H57N3O5 — CID 54583092

IUPAC2-[3-[(2R)-2-[[(2R)-2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[3-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]propyl]acetamide
SMILESCC(C)N(CC[C@H](c1ccccc1)c1cc(CCCNC(=O)Cc2cccc(C[C@@H](C)NC[C@H](O)c3cc(O)cc(O)c3)c2)ccc1O)C(C)C
InChIInChI=1S/C43H57N3O5/c1-29(2)46(30(3)4)20-18-39(35-14-7-6-8-15-35)40-23-32(16-17-41(40)49)13-10-19-44-43(51)24-34-12-9-11-33(22-34)21-31(5)45-28-42(50)36-25-37(47)27-38(48)26-36/h6-9,11-12,14-17,22-23,25-27,29-31,39,42,45,47-50H,10,13,18-21,24,28H2,1-5H3,(H,44,51)/t31-,39-,42+/m1/s1
InChIKeyLKCQOFXWGIJPPL-KPNPWFHDSA-N
MW695.95 g/mol
LogP6.99
Rot. Bonds19

About 2-[3-[(2R)-2-[[(2R)-2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[3-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]propyl]acetamide

2-[3-[(2R)-2-[[(2R)-2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[3-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]propyl]acetamide (PubChem CID 54583092) has the molecular formula C43H57N3O5 and a molecular weight of 695.95 g/mol. Its IUPAC name is 2-[3-[(2R)-2-[[(2R)-2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[3-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]propyl]acetamide.

Molecular Properties

Compound Name2-[3-[(2R)-2-[[(2R)-2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[3-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]propyl]acetamide
PubChem CID54583092
Molecular FormulaC43H57N3O5
Molecular Weight695.95 g/mol
Exact Mass695.43
IUPAC Name2-[3-[(2R)-2-[[(2R)-2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[3-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]propyl]acetamide
SMILESCC(C)N(CC[C@H](c1ccccc1)c1cc(CCCNC(=O)Cc2cccc(C[C@@H](C)NC[C@H](O)c3cc(O)cc(O)c3)c2)ccc1O)C(C)C
InChIInChI=1S/C43H57N3O5/c1-29(2)46(30(3)4)20-18-39(35-14-7-6-8-15-35)40-23-32(16-17-41(40)49)13-10-19-44-43(51)24-34-12-9-11-33(22-34)21-31(5)45-28-42(50)36-25-37(47)27-38(48)26-36/h6-9,11-12,14-17,22-23,25-27,29-31,39,42,45,47-50H,10,13,18-21,24,28H2,1-5H3,(H,44,51)/t31-,39-,42+/m1/s1
InChIKeyLKCQOFXWGIJPPL-KPNPWFHDSA-N
XLogP6.99
TPSA125.29 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500695.95
LogP ≤ 56.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[3-[(2R)-2-[[(2R)-2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[3-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]propyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2R)-2-[[(2R)-2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[3-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]propyl]acetamide?
The IUPAC name of 2-[3-[(2R)-2-[[(2R)-2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[3-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]propyl]acetamide (CID 54583092) is 2-[3-[(2R)-2-[[(2R)-2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[3-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]propyl]acetamide.
What is the SMILES notation for 2-[3-[(2R)-2-[[(2R)-2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[3-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]propyl]acetamide?
The canonical SMILES for 2-[3-[(2R)-2-[[(2R)-2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[3-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]propyl]acetamide is CC(C)N(CC[C@H](c1ccccc1)c1cc(CCCNC(=O)Cc2cccc(C[C@@H](C)NC[C@H](O)c3cc(O)cc(O)c3)c2)ccc1O)C(C)C.
What is the InChIKey of 2-[3-[(2R)-2-[[(2R)-2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[3-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]propyl]acetamide?
The InChIKey is LKCQOFXWGIJPPL-KPNPWFHDSA-N. The full InChI is InChI=1S/C43H57N3O5/c1-29(2)46(30(3)4)20-18-39(35-14-7-6-8-15-35)40-23-32(16-17-41(40)49)13-10-19-44-43(51)24-34-12-9-11-33(22-34)21-31(5)45-28-42(50)36-25-37(47)27-38(48)26-36/h6-9,11-12,14-17,22-23,25-27,29-31,39,42,45,47-50H,10,13,18-21,24,28H2,1-5H3,(H,44,51)/t31-,39-,42+/m1/s1.
What are the key properties of 2-[3-[(2R)-2-[[(2R)-2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[3-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]propyl]acetamide?
2-[3-[(2R)-2-[[(2R)-2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[3-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]propyl]acetamide has a molecular weight of 695.95 g/mol, XLogP of 6.99, 19 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2R)-2-[[(2R)-2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[3-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]propyl]acetamide is sourced from PubChem (CID 54583092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).