2-[(3S)-3-(2-amino-4-pyridinyl)-4-pyrrol-1-id-2-ylbutoxy]-4-[(3R,5S)-3-hydroxy-5-(2-hydroxyethoxy)dodecyl]phenol

C33H48N3O5- — CID 162791407

IUPAC2-[(3S)-3-(2-amino-4-pyridinyl)-4-pyrrol-1-id-2-ylbutoxy]-4-[(3R,5S)-3-hydroxy-5-(2-hydroxyethoxy)dodecyl]phenol
SMILESCCCCCCC[C@@H](C[C@H](O)CCc1ccc(O)c(OCC[C@H](Cc2ccc[n-]2)c2ccnc(N)c2)c1)OCCO
InChIInChI=1S/C33H48N3O5/c1-2-3-4-5-6-9-30(40-20-18-37)24-29(38)12-10-25-11-13-31(39)32(21-25)41-19-15-27(22-28-8-7-16-35-28)26-14-17-36-33(34)23-26/h7-8,11,13-14,16-17,21,23,27,29-30,37-39H,2-6,9-10,12,15,18-20,22,24H2,1H3,(H2,34,36)/q-1/t27-,29-,30+/m1/s1
InChIKeyWZEBTNPPBORITN-NNFJYWIMSA-N
MW566.76 g/mol
LogP5.54
Rot. Bonds21

About 2-[(3S)-3-(2-amino-4-pyridinyl)-4-pyrrol-1-id-2-ylbutoxy]-4-[(3R,5S)-3-hydroxy-5-(2-hydroxyethoxy)dodecyl]phenol

2-[(3S)-3-(2-amino-4-pyridinyl)-4-pyrrol-1-id-2-ylbutoxy]-4-[(3R,5S)-3-hydroxy-5-(2-hydroxyethoxy)dodecyl]phenol (PubChem CID 162791407) has the molecular formula C33H48N3O5- and a molecular weight of 566.76 g/mol. Its IUPAC name is 2-[(3S)-3-(2-amino-4-pyridinyl)-4-pyrrol-1-id-2-ylbutoxy]-4-[(3R,5S)-3-hydroxy-5-(2-hydroxyethoxy)dodecyl]phenol.

Molecular Properties

Compound Name2-[(3S)-3-(2-amino-4-pyridinyl)-4-pyrrol-1-id-2-ylbutoxy]-4-[(3R,5S)-3-hydroxy-5-(2-hydroxyethoxy)dodecyl]phenol
PubChem CID162791407
Molecular FormulaC33H48N3O5-
Molecular Weight566.76 g/mol
Exact Mass566.36
IUPAC Name2-[(3S)-3-(2-amino-4-pyridinyl)-4-pyrrol-1-id-2-ylbutoxy]-4-[(3R,5S)-3-hydroxy-5-(2-hydroxyethoxy)dodecyl]phenol
SMILESCCCCCCC[C@@H](C[C@H](O)CCc1ccc(O)c(OCC[C@H](Cc2ccc[n-]2)c2ccnc(N)c2)c1)OCCO
InChIInChI=1S/C33H48N3O5/c1-2-3-4-5-6-9-30(40-20-18-37)24-29(38)12-10-25-11-13-31(39)32(21-25)41-19-15-27(22-28-8-7-16-35-28)26-14-17-36-33(34)23-26/h7-8,11,13-14,16-17,21,23,27,29-30,37-39H,2-6,9-10,12,15,18-20,22,24H2,1H3,(H2,34,36)/q-1/t27-,29-,30+/m1/s1
InChIKeyWZEBTNPPBORITN-NNFJYWIMSA-N
XLogP5.54
TPSA132.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.76
LogP ≤ 55.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(2-amino-4-pyridinyl)-4-pyrrol-1-id-2-ylbutoxy]-4-[(3R,5S)-3-hydroxy-5-(2-hydroxyethoxy)dodecyl]phenol?
The IUPAC name of 2-[(3S)-3-(2-amino-4-pyridinyl)-4-pyrrol-1-id-2-ylbutoxy]-4-[(3R,5S)-3-hydroxy-5-(2-hydroxyethoxy)dodecyl]phenol (CID 162791407) is 2-[(3S)-3-(2-amino-4-pyridinyl)-4-pyrrol-1-id-2-ylbutoxy]-4-[(3R,5S)-3-hydroxy-5-(2-hydroxyethoxy)dodecyl]phenol.
What is the SMILES notation for 2-[(3S)-3-(2-amino-4-pyridinyl)-4-pyrrol-1-id-2-ylbutoxy]-4-[(3R,5S)-3-hydroxy-5-(2-hydroxyethoxy)dodecyl]phenol?
The canonical SMILES for 2-[(3S)-3-(2-amino-4-pyridinyl)-4-pyrrol-1-id-2-ylbutoxy]-4-[(3R,5S)-3-hydroxy-5-(2-hydroxyethoxy)dodecyl]phenol is CCCCCCC[C@@H](C[C@H](O)CCc1ccc(O)c(OCC[C@H](Cc2ccc[n-]2)c2ccnc(N)c2)c1)OCCO.
What is the InChIKey of 2-[(3S)-3-(2-amino-4-pyridinyl)-4-pyrrol-1-id-2-ylbutoxy]-4-[(3R,5S)-3-hydroxy-5-(2-hydroxyethoxy)dodecyl]phenol?
The InChIKey is WZEBTNPPBORITN-NNFJYWIMSA-N. The full InChI is InChI=1S/C33H48N3O5/c1-2-3-4-5-6-9-30(40-20-18-37)24-29(38)12-10-25-11-13-31(39)32(21-25)41-19-15-27(22-28-8-7-16-35-28)26-14-17-36-33(34)23-26/h7-8,11,13-14,16-17,21,23,27,29-30,37-39H,2-6,9-10,12,15,18-20,22,24H2,1H3,(H2,34,36)/q-1/t27-,29-,30+/m1/s1.
What are the key properties of 2-[(3S)-3-(2-amino-4-pyridinyl)-4-pyrrol-1-id-2-ylbutoxy]-4-[(3R,5S)-3-hydroxy-5-(2-hydroxyethoxy)dodecyl]phenol?
2-[(3S)-3-(2-amino-4-pyridinyl)-4-pyrrol-1-id-2-ylbutoxy]-4-[(3R,5S)-3-hydroxy-5-(2-hydroxyethoxy)dodecyl]phenol has a molecular weight of 566.76 g/mol, XLogP of 5.54, 21 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(2-amino-4-pyridinyl)-4-pyrrol-1-id-2-ylbutoxy]-4-[(3R,5S)-3-hydroxy-5-(2-hydroxyethoxy)dodecyl]phenol is sourced from PubChem (CID 162791407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).