2-[3-[3-[3-[3-[cyanomethyl-[(2S)-2,3-dihydroxypropyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl-[(2S)-2,3-dihydroxypropyl]amino]acetonitrile

C30H42N4O6 — CID 134298856

IUPAC2-[3-[3-[3-[3-[cyanomethyl-[(2S)-2,3-dihydroxypropyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl-[(2S)-2,3-dihydroxypropyl]amino]acetonitrile
SMILESCc1c(OCCCN(CC#N)C[C@H](O)CO)cccc1-c1cccc(OCCCN(CC#N)C[C@H](O)CO)c1C
InChIInChI=1S/C30H42N4O6/c1-23-27(7-3-9-29(23)39-17-5-13-33(15-11-31)19-25(37)21-35)28-8-4-10-30(24(28)2)40-18-6-14-34(16-12-32)20-26(38)22-36/h3-4,7-10,25-26,35-38H,5-6,13-22H2,1-2H3/t25-,26-/m0/s1
InChIKeyRWRMBRNFOPOYRO-UIOOFZCWSA-N
MW554.69 g/mol
LogP1.87
Rot. Bonds19

About 2-[3-[3-[3-[3-[cyanomethyl-[(2S)-2,3-dihydroxypropyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl-[(2S)-2,3-dihydroxypropyl]amino]acetonitrile

2-[3-[3-[3-[3-[cyanomethyl-[(2S)-2,3-dihydroxypropyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl-[(2S)-2,3-dihydroxypropyl]amino]acetonitrile (PubChem CID 134298856) has the molecular formula C30H42N4O6 and a molecular weight of 554.69 g/mol. Its IUPAC name is 2-[3-[3-[3-[3-[cyanomethyl-[(2S)-2,3-dihydroxypropyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl-[(2S)-2,3-dihydroxypropyl]amino]acetonitrile.

Molecular Properties

Compound Name2-[3-[3-[3-[3-[cyanomethyl-[(2S)-2,3-dihydroxypropyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl-[(2S)-2,3-dihydroxypropyl]amino]acetonitrile
PubChem CID134298856
Molecular FormulaC30H42N4O6
Molecular Weight554.69 g/mol
Exact Mass554.31
IUPAC Name2-[3-[3-[3-[3-[cyanomethyl-[(2S)-2,3-dihydroxypropyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl-[(2S)-2,3-dihydroxypropyl]amino]acetonitrile
SMILESCc1c(OCCCN(CC#N)C[C@H](O)CO)cccc1-c1cccc(OCCCN(CC#N)C[C@H](O)CO)c1C
InChIInChI=1S/C30H42N4O6/c1-23-27(7-3-9-29(23)39-17-5-13-33(15-11-31)19-25(37)21-35)28-8-4-10-30(24(28)2)40-18-6-14-34(16-12-32)20-26(38)22-36/h3-4,7-10,25-26,35-38H,5-6,13-22H2,1-2H3/t25-,26-/m0/s1
InChIKeyRWRMBRNFOPOYRO-UIOOFZCWSA-N
XLogP1.87
TPSA153.44 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.69
LogP ≤ 51.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[3-[3-[cyanomethyl-[(2S)-2,3-dihydroxypropyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl-[(2S)-2,3-dihydroxypropyl]amino]acetonitrile?
The IUPAC name of 2-[3-[3-[3-[3-[cyanomethyl-[(2S)-2,3-dihydroxypropyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl-[(2S)-2,3-dihydroxypropyl]amino]acetonitrile (CID 134298856) is 2-[3-[3-[3-[3-[cyanomethyl-[(2S)-2,3-dihydroxypropyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl-[(2S)-2,3-dihydroxypropyl]amino]acetonitrile.
What is the SMILES notation for 2-[3-[3-[3-[3-[cyanomethyl-[(2S)-2,3-dihydroxypropyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl-[(2S)-2,3-dihydroxypropyl]amino]acetonitrile?
The canonical SMILES for 2-[3-[3-[3-[3-[cyanomethyl-[(2S)-2,3-dihydroxypropyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl-[(2S)-2,3-dihydroxypropyl]amino]acetonitrile is Cc1c(OCCCN(CC#N)C[C@H](O)CO)cccc1-c1cccc(OCCCN(CC#N)C[C@H](O)CO)c1C.
What is the InChIKey of 2-[3-[3-[3-[3-[cyanomethyl-[(2S)-2,3-dihydroxypropyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl-[(2S)-2,3-dihydroxypropyl]amino]acetonitrile?
The InChIKey is RWRMBRNFOPOYRO-UIOOFZCWSA-N. The full InChI is InChI=1S/C30H42N4O6/c1-23-27(7-3-9-29(23)39-17-5-13-33(15-11-31)19-25(37)21-35)28-8-4-10-30(24(28)2)40-18-6-14-34(16-12-32)20-26(38)22-36/h3-4,7-10,25-26,35-38H,5-6,13-22H2,1-2H3/t25-,26-/m0/s1.
What are the key properties of 2-[3-[3-[3-[3-[cyanomethyl-[(2S)-2,3-dihydroxypropyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl-[(2S)-2,3-dihydroxypropyl]amino]acetonitrile?
2-[3-[3-[3-[3-[cyanomethyl-[(2S)-2,3-dihydroxypropyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl-[(2S)-2,3-dihydroxypropyl]amino]acetonitrile has a molecular weight of 554.69 g/mol, XLogP of 1.87, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[3-[3-[cyanomethyl-[(2S)-2,3-dihydroxypropyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl-[(2S)-2,3-dihydroxypropyl]amino]acetonitrile is sourced from PubChem (CID 134298856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).