N-[2-hydroxy-5-[(1S)-1-hydroxy-2-[2-[3-[(2-phenylphenyl)carbamoylamino]phenyl]ethylamino]ethyl]phenyl]formamide

C30H30N4O4 — CID 87212137

IUPACN-[2-hydroxy-5-[(1S)-1-hydroxy-2-[2-[3-[(2-phenylphenyl)carbamoylamino]phenyl]ethylamino]ethyl]phenyl]formamide
SMILESO=CNc1cc([C@H](O)CNCCc2cccc(NC(=O)Nc3ccccc3-c3ccccc3)c2)ccc1O
InChIInChI=1S/C30H30N4O4/c35-20-32-27-18-23(13-14-28(27)36)29(37)19-31-16-15-21-7-6-10-24(17-21)33-30(38)34-26-12-5-4-11-25(26)22-8-2-1-3-9-22/h1-14,17-18,20,29,31,36-37H,15-16,19H2,(H,32,35)(H2,33,34,38)/t29-/m1/s1
InChIKeyCRENOMPMIHKRCK-GDLZYMKVSA-N
MW510.59 g/mol
LogP5.14
Rot. Bonds11

About N-[2-hydroxy-5-[(1S)-1-hydroxy-2-[2-[3-[(2-phenylphenyl)carbamoylamino]phenyl]ethylamino]ethyl]phenyl]formamide

N-[2-hydroxy-5-[(1S)-1-hydroxy-2-[2-[3-[(2-phenylphenyl)carbamoylamino]phenyl]ethylamino]ethyl]phenyl]formamide (PubChem CID 87212137) has the molecular formula C30H30N4O4 and a molecular weight of 510.59 g/mol. Its IUPAC name is N-[2-hydroxy-5-[(1S)-1-hydroxy-2-[2-[3-[(2-phenylphenyl)carbamoylamino]phenyl]ethylamino]ethyl]phenyl]formamide.

Molecular Properties

Compound NameN-[2-hydroxy-5-[(1S)-1-hydroxy-2-[2-[3-[(2-phenylphenyl)carbamoylamino]phenyl]ethylamino]ethyl]phenyl]formamide
PubChem CID87212137
Molecular FormulaC30H30N4O4
Molecular Weight510.59 g/mol
Exact Mass510.23
IUPAC NameN-[2-hydroxy-5-[(1S)-1-hydroxy-2-[2-[3-[(2-phenylphenyl)carbamoylamino]phenyl]ethylamino]ethyl]phenyl]formamide
SMILESO=CNc1cc([C@H](O)CNCCc2cccc(NC(=O)Nc3ccccc3-c3ccccc3)c2)ccc1O
InChIInChI=1S/C30H30N4O4/c35-20-32-27-18-23(13-14-28(27)36)29(37)19-31-16-15-21-7-6-10-24(17-21)33-30(38)34-26-12-5-4-11-25(26)22-8-2-1-3-9-22/h1-14,17-18,20,29,31,36-37H,15-16,19H2,(H,32,35)(H2,33,34,38)/t29-/m1/s1
InChIKeyCRENOMPMIHKRCK-GDLZYMKVSA-N
XLogP5.14
TPSA122.72 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500510.59
LogP ≤ 55.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-methyl-3-phenylanilino)phenyl]ethylamino]ethyl]phenyl]formamide
CID 59088095
1-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-3-(2-phenylphenyl)urea
CID 70794356
[1-[3-[4-[2-[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]ethyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 73091854
N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-phenylbutoxy)phenyl]ethylamino]ethyl]phenyl]formamide
CID 10411388
N-[5-[(1R)-2-[2-[4-[[(2R)-2-amino-2-phenylethyl]amino]phenyl]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide
CID 11178908
N-[5-[2-[6-[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide
CID 21435549
N-[4-[2-[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-pyridin-2-ylacetamide;hydrochloride
CID 46193701
1-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-3-phenylurea
CID 10152918
N-[5-[2-[6-[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide;dihydrochloride
CID 21438047
[1-[3-[4-[[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 87444554
N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[[(2R)-1-phenylpropan-2-yl]amino]ethyl]phenyl]formamide
CID 141123445
[2-hydroxy-5-[1-hydroxy-2-[2-[4-[(2-hydroxy-2-phenylethyl)amino]phenyl]ethylamino]ethyl]phenyl]urea
CID 71158727

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-5-[(1S)-1-hydroxy-2-[2-[3-[(2-phenylphenyl)carbamoylamino]phenyl]ethylamino]ethyl]phenyl]formamide?
The IUPAC name of N-[2-hydroxy-5-[(1S)-1-hydroxy-2-[2-[3-[(2-phenylphenyl)carbamoylamino]phenyl]ethylamino]ethyl]phenyl]formamide (CID 87212137) is N-[2-hydroxy-5-[(1S)-1-hydroxy-2-[2-[3-[(2-phenylphenyl)carbamoylamino]phenyl]ethylamino]ethyl]phenyl]formamide.
What is the SMILES notation for N-[2-hydroxy-5-[(1S)-1-hydroxy-2-[2-[3-[(2-phenylphenyl)carbamoylamino]phenyl]ethylamino]ethyl]phenyl]formamide?
The canonical SMILES for N-[2-hydroxy-5-[(1S)-1-hydroxy-2-[2-[3-[(2-phenylphenyl)carbamoylamino]phenyl]ethylamino]ethyl]phenyl]formamide is O=CNc1cc([C@H](O)CNCCc2cccc(NC(=O)Nc3ccccc3-c3ccccc3)c2)ccc1O.
What is the InChIKey of N-[2-hydroxy-5-[(1S)-1-hydroxy-2-[2-[3-[(2-phenylphenyl)carbamoylamino]phenyl]ethylamino]ethyl]phenyl]formamide?
The InChIKey is CRENOMPMIHKRCK-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H30N4O4/c35-20-32-27-18-23(13-14-28(27)36)29(37)19-31-16-15-21-7-6-10-24(17-21)33-30(38)34-26-12-5-4-11-25(26)22-8-2-1-3-9-22/h1-14,17-18,20,29,31,36-37H,15-16,19H2,(H,32,35)(H2,33,34,38)/t29-/m1/s1.
What are the key properties of N-[2-hydroxy-5-[(1S)-1-hydroxy-2-[2-[3-[(2-phenylphenyl)carbamoylamino]phenyl]ethylamino]ethyl]phenyl]formamide?
N-[2-hydroxy-5-[(1S)-1-hydroxy-2-[2-[3-[(2-phenylphenyl)carbamoylamino]phenyl]ethylamino]ethyl]phenyl]formamide has a molecular weight of 510.59 g/mol, XLogP of 5.14, 11 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-5-[(1S)-1-hydroxy-2-[2-[3-[(2-phenylphenyl)carbamoylamino]phenyl]ethylamino]ethyl]phenyl]formamide is sourced from PubChem (CID 87212137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).