(3R,4S)-4-[(E)-3-[(4-methoxyphenyl)methoxy]prop-1-enyl]-N,N,N',N',3-pentamethyl-3-(phenylmethoxymethyl)hexanediamide

C30H42N2O5 — CID 102263092

IUPAC(3R,4S)-4-[(E)-3-[(4-methoxyphenyl)methoxy]prop-1-enyl]-N,N,N',N',3-pentamethyl-3-(phenylmethoxymethyl)hexanediamide
SMILESCOc1ccc(COC/C=C/[C@H](CC(=O)N(C)C)[C@](C)(COCc2ccccc2)CC(=O)N(C)C)cc1
InChIInChI=1S/C30H42N2O5/c1-30(20-29(34)32(4)5,23-37-22-24-11-8-7-9-12-24)26(19-28(33)31(2)3)13-10-18-36-21-25-14-16-27(35-6)17-15-25/h7-17,26H,18-23H2,1-6H3/b13-10+/t26-,30+/m1/s1
InChIKeyXHBVZJPAXLFAJZ-DOARKPOPSA-N
MW510.68 g/mol
LogP4.56
Rot. Bonds15

About (3R,4S)-4-[(E)-3-[(4-methoxyphenyl)methoxy]prop-1-enyl]-N,N,N',N',3-pentamethyl-3-(phenylmethoxymethyl)hexanediamide

(3R,4S)-4-[(E)-3-[(4-methoxyphenyl)methoxy]prop-1-enyl]-N,N,N',N',3-pentamethyl-3-(phenylmethoxymethyl)hexanediamide (PubChem CID 102263092) has the molecular formula C30H42N2O5 and a molecular weight of 510.68 g/mol. Its IUPAC name is (3R,4S)-4-[(E)-3-[(4-methoxyphenyl)methoxy]prop-1-enyl]-N,N,N',N',3-pentamethyl-3-(phenylmethoxymethyl)hexanediamide.

Molecular Properties

Compound Name(3R,4S)-4-[(E)-3-[(4-methoxyphenyl)methoxy]prop-1-enyl]-N,N,N',N',3-pentamethyl-3-(phenylmethoxymethyl)hexanediamide
PubChem CID102263092
Molecular FormulaC30H42N2O5
Molecular Weight510.68 g/mol
Exact Mass510.31
IUPAC Name(3R,4S)-4-[(E)-3-[(4-methoxyphenyl)methoxy]prop-1-enyl]-N,N,N',N',3-pentamethyl-3-(phenylmethoxymethyl)hexanediamide
SMILESCOc1ccc(COC/C=C/[C@H](CC(=O)N(C)C)[C@](C)(COCc2ccccc2)CC(=O)N(C)C)cc1
InChIInChI=1S/C30H42N2O5/c1-30(20-29(34)32(4)5,23-37-22-24-11-8-7-9-12-24)26(19-28(33)31(2)3)13-10-18-36-21-25-14-16-27(35-6)17-15-25/h7-17,26H,18-23H2,1-6H3/b13-10+/t26-,30+/m1/s1
InChIKeyXHBVZJPAXLFAJZ-DOARKPOPSA-N
XLogP4.56
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.68
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[(Z)-4-phenylmethoxybut-2-enyl] 2-(4-methoxyphenyl)acetate
CID 101184767
1-methoxy-4-[[(E)-4-[(4-methoxyphenyl)methoxy]but-2-enoxy]methyl]benzene
CID 14814212
(E)-6-[(4-methoxyphenyl)methoxy]-3,3-dimethylhex-4-en-2-one
CID 58932908
ethyl (E,3R)-6-phenylmethoxy-3-(trifluoromethyl)hex-4-enoate
CID 102093047
4-[(4-methoxyphenyl)methoxy]but-2-enyl butanoate
CID 150190226
[(E)-4-phenylmethoxybut-2-enyl] N-[(4-methoxybenzoyl)amino]carbamate
CID 45109533
methyl (2R)-2-[(4-methoxyphenyl)methylamino]-3-oxo-2-(phenylmethoxymethyl)butanoate
CID 11639316
1-[[(Z)-3-iodoprop-2-enoxy]methyl]-4-methoxybenzene
CID 57408009
[(E)-4-[(4-methoxyphenyl)methoxy]but-2-enyl] 2-diazoacetate
CID 140503961
4-methoxy-N-methyl-N-[(2S)-2-methyl-1-phenylmethoxybut-3-en-2-yl]aniline
CID 134945985
(3S)-3-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-5-phenylmethoxypentanal
CID 53362814
(3S)-3-[(4-methoxyphenyl)-sulfanylmethyl]sulfanyl-3-methyl-4-phenylmethoxybutan-2-one
CID 135267555

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[(E)-3-[(4-methoxyphenyl)methoxy]prop-1-enyl]-N,N,N',N',3-pentamethyl-3-(phenylmethoxymethyl)hexanediamide?
The IUPAC name of (3R,4S)-4-[(E)-3-[(4-methoxyphenyl)methoxy]prop-1-enyl]-N,N,N',N',3-pentamethyl-3-(phenylmethoxymethyl)hexanediamide (CID 102263092) is (3R,4S)-4-[(E)-3-[(4-methoxyphenyl)methoxy]prop-1-enyl]-N,N,N',N',3-pentamethyl-3-(phenylmethoxymethyl)hexanediamide.
What is the SMILES notation for (3R,4S)-4-[(E)-3-[(4-methoxyphenyl)methoxy]prop-1-enyl]-N,N,N',N',3-pentamethyl-3-(phenylmethoxymethyl)hexanediamide?
The canonical SMILES for (3R,4S)-4-[(E)-3-[(4-methoxyphenyl)methoxy]prop-1-enyl]-N,N,N',N',3-pentamethyl-3-(phenylmethoxymethyl)hexanediamide is COc1ccc(COC/C=C/[C@H](CC(=O)N(C)C)[C@](C)(COCc2ccccc2)CC(=O)N(C)C)cc1.
What is the InChIKey of (3R,4S)-4-[(E)-3-[(4-methoxyphenyl)methoxy]prop-1-enyl]-N,N,N',N',3-pentamethyl-3-(phenylmethoxymethyl)hexanediamide?
The InChIKey is XHBVZJPAXLFAJZ-DOARKPOPSA-N. The full InChI is InChI=1S/C30H42N2O5/c1-30(20-29(34)32(4)5,23-37-22-24-11-8-7-9-12-24)26(19-28(33)31(2)3)13-10-18-36-21-25-14-16-27(35-6)17-15-25/h7-17,26H,18-23H2,1-6H3/b13-10+/t26-,30+/m1/s1.
What are the key properties of (3R,4S)-4-[(E)-3-[(4-methoxyphenyl)methoxy]prop-1-enyl]-N,N,N',N',3-pentamethyl-3-(phenylmethoxymethyl)hexanediamide?
(3R,4S)-4-[(E)-3-[(4-methoxyphenyl)methoxy]prop-1-enyl]-N,N,N',N',3-pentamethyl-3-(phenylmethoxymethyl)hexanediamide has a molecular weight of 510.68 g/mol, XLogP of 4.56, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[(E)-3-[(4-methoxyphenyl)methoxy]prop-1-enyl]-N,N,N',N',3-pentamethyl-3-(phenylmethoxymethyl)hexanediamide is sourced from PubChem (CID 102263092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).