1-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenyl]-3-phenylurea

C25H29N3O4 — CID 10113837

IUPAC1-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc(C[C@@H](CO)NC[C@H](O)COc2ccccc2)cc1
InChIInChI=1S/C25H29N3O4/c29-17-22(26-16-23(30)18-32-24-9-5-2-6-10-24)15-19-11-13-21(14-12-19)28-25(31)27-20-7-3-1-4-8-20/h1-14,22-23,26,29-30H,15-18H2,(H2,27,28,31)/t22-,23-/m0/s1
InChIKeyQCYILHRUVJCYSE-GOTSBHOMSA-N
MW435.52 g/mol
LogP3.26
Rot. Bonds11

About 1-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenyl]-3-phenylurea

1-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenyl]-3-phenylurea (PubChem CID 10113837) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is 1-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenyl]-3-phenylurea
PubChem CID10113837
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name1-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc(C[C@@H](CO)NC[C@H](O)COc2ccccc2)cc1
InChIInChI=1S/C25H29N3O4/c29-17-22(26-16-23(30)18-32-24-9-5-2-6-10-24)15-19-11-13-21(14-12-19)28-25(31)27-20-7-3-1-4-8-20/h1-14,22-23,26,29-30H,15-18H2,(H2,27,28,31)/t22-,23-/m0/s1
InChIKeyQCYILHRUVJCYSE-GOTSBHOMSA-N
XLogP3.26
TPSA102.85 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenyl]-3-phenylurea?
The IUPAC name of 1-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenyl]-3-phenylurea (CID 10113837) is 1-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenyl]-3-phenylurea is O=C(Nc1ccccc1)Nc1ccc(C[C@@H](CO)NC[C@H](O)COc2ccccc2)cc1.
What is the InChIKey of 1-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenyl]-3-phenylurea?
The InChIKey is QCYILHRUVJCYSE-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H29N3O4/c29-17-22(26-16-23(30)18-32-24-9-5-2-6-10-24)15-19-11-13-21(14-12-19)28-25(31)27-20-7-3-1-4-8-20/h1-14,22-23,26,29-30H,15-18H2,(H2,27,28,31)/t22-,23-/m0/s1.
What are the key properties of 1-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenyl]-3-phenylurea?
1-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenyl]-3-phenylurea has a molecular weight of 435.52 g/mol, XLogP of 3.26, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenyl]-3-phenylurea is sourced from PubChem (CID 10113837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).