(1S)-2-[benzyl-[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino]-1-[3,5-bis(phenylmethoxy)phenyl]ethanol

C39H41NO4 — CID 16735885

IUPAC(1S)-2-[benzyl-[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino]-1-[3,5-bis(phenylmethoxy)phenyl]ethanol
SMILESCOc1ccc(C[C@H](C)N(Cc2ccccc2)C[C@@H](O)c2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)cc1
InChIInChI=1S/C39H41NO4/c1-30(22-31-18-20-36(42-2)21-19-31)40(26-32-12-6-3-7-13-32)27-39(41)35-23-37(43-28-33-14-8-4-9-15-33)25-38(24-35)44-29-34-16-10-5-11-17-34/h3-21,23-25,30,39,41H,22,26-29H2,1-2H3/t30-,39+/m0/s1
InChIKeyDDQSYSVTTVLIHY-IUFKWIDOSA-N
MW587.76 g/mol
LogP8.02
Rot. Bonds15

About (1S)-2-[benzyl-[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino]-1-[3,5-bis(phenylmethoxy)phenyl]ethanol

(1S)-2-[benzyl-[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino]-1-[3,5-bis(phenylmethoxy)phenyl]ethanol (PubChem CID 16735885) has the molecular formula C39H41NO4 and a molecular weight of 587.76 g/mol. Its IUPAC name is (1S)-2-[benzyl-[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino]-1-[3,5-bis(phenylmethoxy)phenyl]ethanol.

Molecular Properties

Compound Name(1S)-2-[benzyl-[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino]-1-[3,5-bis(phenylmethoxy)phenyl]ethanol
PubChem CID16735885
Molecular FormulaC39H41NO4
Molecular Weight587.76 g/mol
Exact Mass587.30
IUPAC Name(1S)-2-[benzyl-[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino]-1-[3,5-bis(phenylmethoxy)phenyl]ethanol
SMILESCOc1ccc(C[C@H](C)N(Cc2ccccc2)C[C@@H](O)c2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)cc1
InChIInChI=1S/C39H41NO4/c1-30(22-31-18-20-36(42-2)21-19-31)40(26-32-12-6-3-7-13-32)27-39(41)35-23-37(43-28-33-14-8-4-9-15-33)25-38(24-35)44-29-34-16-10-5-11-17-34/h3-21,23-25,30,39,41H,22,26-29H2,1-2H3/t30-,39+/m0/s1
InChIKeyDDQSYSVTTVLIHY-IUFKWIDOSA-N
XLogP8.02
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.76
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-[benzyl-[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino]-1-[3,5-bis(phenylmethoxy)phenyl]ethanol?
The IUPAC name of (1S)-2-[benzyl-[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino]-1-[3,5-bis(phenylmethoxy)phenyl]ethanol (CID 16735885) is (1S)-2-[benzyl-[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino]-1-[3,5-bis(phenylmethoxy)phenyl]ethanol.
What is the SMILES notation for (1S)-2-[benzyl-[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino]-1-[3,5-bis(phenylmethoxy)phenyl]ethanol?
The canonical SMILES for (1S)-2-[benzyl-[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino]-1-[3,5-bis(phenylmethoxy)phenyl]ethanol is COc1ccc(C[C@H](C)N(Cc2ccccc2)C[C@@H](O)c2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)cc1.
What is the InChIKey of (1S)-2-[benzyl-[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino]-1-[3,5-bis(phenylmethoxy)phenyl]ethanol?
The InChIKey is DDQSYSVTTVLIHY-IUFKWIDOSA-N. The full InChI is InChI=1S/C39H41NO4/c1-30(22-31-18-20-36(42-2)21-19-31)40(26-32-12-6-3-7-13-32)27-39(41)35-23-37(43-28-33-14-8-4-9-15-33)25-38(24-35)44-29-34-16-10-5-11-17-34/h3-21,23-25,30,39,41H,22,26-29H2,1-2H3/t30-,39+/m0/s1.
What are the key properties of (1S)-2-[benzyl-[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino]-1-[3,5-bis(phenylmethoxy)phenyl]ethanol?
(1S)-2-[benzyl-[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino]-1-[3,5-bis(phenylmethoxy)phenyl]ethanol has a molecular weight of 587.76 g/mol, XLogP of 8.02, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[benzyl-[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino]-1-[3,5-bis(phenylmethoxy)phenyl]ethanol is sourced from PubChem (CID 16735885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).