(2E,3Z)-N-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-2-ethylidenehexa-3,5-dienamide

C29H34N2O4 — CID 90154013

IUPAC(2E,3Z)-N-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-2-ethylidenehexa-3,5-dienamide
SMILESC=C/C=C\C(=C/C)C(=O)NC[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C29H34N2O4/c1-3-5-13-21(4-2)28(34)30-19-24(32)17-23(16-20-11-7-6-8-12-20)29(35)31-27-25-15-10-9-14-22(25)18-26(27)33/h3-15,23-24,26-27,32-33H,1,16-19H2,2H3,(H,30,34)(H,31,35)/b13-5-,21-4+/t23-,24+,26-,27+/m1/s1
InChIKeyUWHUGZBIWMFQAU-DHFMPZCLSA-N
MW474.60 g/mol
LogP3.18
Rot. Bonds11

About (2E,3Z)-N-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-2-ethylidenehexa-3,5-dienamide

(2E,3Z)-N-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-2-ethylidenehexa-3,5-dienamide (PubChem CID 90154013) has the molecular formula C29H34N2O4 and a molecular weight of 474.60 g/mol. Its IUPAC name is (2E,3Z)-N-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-2-ethylidenehexa-3,5-dienamide.

Molecular Properties

Compound Name(2E,3Z)-N-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-2-ethylidenehexa-3,5-dienamide
PubChem CID90154013
Molecular FormulaC29H34N2O4
Molecular Weight474.60 g/mol
Exact Mass474.25
IUPAC Name(2E,3Z)-N-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-2-ethylidenehexa-3,5-dienamide
SMILESC=C/C=C\C(=C/C)C(=O)NC[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C29H34N2O4/c1-3-5-13-21(4-2)28(34)30-19-24(32)17-23(16-20-11-7-6-8-12-20)29(35)31-27-25-15-10-9-14-22(25)18-26(27)33/h3-15,23-24,26-27,32-33H,1,16-19H2,2H3,(H,30,34)(H,31,35)/b13-5-,21-4+/t23-,24+,26-,27+/m1/s1
InChIKeyUWHUGZBIWMFQAU-DHFMPZCLSA-N
XLogP3.18
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2R,6R)-2,6-dibenzyl-4-hydroxy-N,N'-bis[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]heptanediamide
CID 59923169
N-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-4-ethenylbenzamide
CID 90154704
N-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]cycloheptanecarboxamide
CID 90153982
(2R,4S)-5-amino-2-benzyl-4-hydroxy-N-[(1S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide
CID 144626125
(2R,4R)-2-benzyl-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-(2-phenylphenyl)pentanamide
CID 10278160
2-benzyl-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-5-[(4-propan-2-ylphenyl)sulfonylamino]pentanamide
CID 123549419
4-[[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]sulfamoyl]benzoic acid
CID 118334835
(2R,4S)-2-benzyl-4-hydroxy-N-[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-[2-(methoxymethoxy)phenyl]pentanamide
CID 5480793
2-benzyl-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-5-[[2-(trifluoromethyl)phenyl]sulfonylamino]pentanamide
CID 123968423
(2R,4S)-2-benzyl-5-(2,3-dihydro-1H-inden-5-ylsulfonylamino)-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide
CID 118334911
(2R,4R)-2-benzyl-5-(1,1-dioxo-1-benzothiophen-2-yl)-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide
CID 10207386
2-benzyl-5-[[4-(cyclopropylmethylamino)phenyl]sulfinylamino]-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)pentanamide
CID 123691624

Frequently Asked Questions

What is the IUPAC name of (2E,3Z)-N-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-2-ethylidenehexa-3,5-dienamide?
The IUPAC name of (2E,3Z)-N-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-2-ethylidenehexa-3,5-dienamide (CID 90154013) is (2E,3Z)-N-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-2-ethylidenehexa-3,5-dienamide.
What is the SMILES notation for (2E,3Z)-N-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-2-ethylidenehexa-3,5-dienamide?
The canonical SMILES for (2E,3Z)-N-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-2-ethylidenehexa-3,5-dienamide is C=C/C=C\C(=C/C)C(=O)NC[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.
What is the InChIKey of (2E,3Z)-N-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-2-ethylidenehexa-3,5-dienamide?
The InChIKey is UWHUGZBIWMFQAU-DHFMPZCLSA-N. The full InChI is InChI=1S/C29H34N2O4/c1-3-5-13-21(4-2)28(34)30-19-24(32)17-23(16-20-11-7-6-8-12-20)29(35)31-27-25-15-10-9-14-22(25)18-26(27)33/h3-15,23-24,26-27,32-33H,1,16-19H2,2H3,(H,30,34)(H,31,35)/b13-5-,21-4+/t23-,24+,26-,27+/m1/s1.
What are the key properties of (2E,3Z)-N-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-2-ethylidenehexa-3,5-dienamide?
(2E,3Z)-N-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-2-ethylidenehexa-3,5-dienamide has a molecular weight of 474.60 g/mol, XLogP of 3.18, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z)-N-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-2-ethylidenehexa-3,5-dienamide is sourced from PubChem (CID 90154013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).