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

C29H38N2O4 — CID 90153982

IUPACN-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]cycloheptanecarboxamide
SMILESO=C(NC[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C1CCCCCC1
InChIInChI=1S/C29H38N2O4/c32-24(19-30-28(34)21-12-6-1-2-7-13-21)17-23(16-20-10-4-3-5-11-20)29(35)31-27-25-15-9-8-14-22(25)18-26(27)33/h3-5,8-11,14-15,21,23-24,26-27,32-33H,1-2,6-7,12-13,16-19H2,(H,30,34)(H,31,35)/t23-,24+,26-,27+/m1/s1
InChIKeyVAQXAXVYPGOXPL-PTJMHOJZSA-N
MW478.63 g/mol
LogP3.46
Rot. Bonds9

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

N-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]cycloheptanecarboxamide (PubChem CID 90153982) has the molecular formula C29H38N2O4 and a molecular weight of 478.63 g/mol. Its IUPAC name is N-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]cycloheptanecarboxamide.

Molecular Properties

Compound NameN-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]cycloheptanecarboxamide
PubChem CID90153982
Molecular FormulaC29H38N2O4
Molecular Weight478.63 g/mol
Exact Mass478.28
IUPAC NameN-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]cycloheptanecarboxamide
SMILESO=C(NC[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C1CCCCCC1
InChIInChI=1S/C29H38N2O4/c32-24(19-30-28(34)21-12-6-1-2-7-13-21)17-23(16-20-10-4-3-5-11-20)29(35)31-27-25-15-9-8-14-22(25)18-26(27)33/h3-5,8-11,14-15,21,23-24,26-27,32-33H,1-2,6-7,12-13,16-19H2,(H,30,34)(H,31,35)/t23-,24+,26-,27+/m1/s1
InChIKeyVAQXAXVYPGOXPL-PTJMHOJZSA-N
XLogP3.46
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.63
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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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
(2R,4S)-5-amino-2-benzyl-4-hydroxy-N-[(1S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide
CID 144626125
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
(2R,4R)-2-benzyl-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-(2-phenylphenyl)pentanamide
CID 10278160
(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
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-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
2-benzyl-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-5-[[2-(trifluoromethyl)phenyl]sulfonylamino]pentanamide
CID 123968423
2-benzyl-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-5-[(4-propan-2-ylphenyl)sulfonylamino]pentanamide
CID 123549419
2-benzyl-5-[[4-(cyclopropylmethylamino)phenyl]sulfinylamino]-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)pentanamide
CID 123691624
(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
(2R,4S)-2-benzyl-4-hydroxy-N-[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-[2-(methoxymethoxy)phenyl]pentanamide
CID 5480793

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]cycloheptanecarboxamide?
The IUPAC name of 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) is N-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]cycloheptanecarboxamide.
What is the SMILES notation for N-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]cycloheptanecarboxamide?
The canonical SMILES for N-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]cycloheptanecarboxamide is O=C(NC[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C1CCCCCC1.
What is the InChIKey of N-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]cycloheptanecarboxamide?
The InChIKey is VAQXAXVYPGOXPL-PTJMHOJZSA-N. The full InChI is InChI=1S/C29H38N2O4/c32-24(19-30-28(34)21-12-6-1-2-7-13-21)17-23(16-20-10-4-3-5-11-20)29(35)31-27-25-15-9-8-14-22(25)18-26(27)33/h3-5,8-11,14-15,21,23-24,26-27,32-33H,1-2,6-7,12-13,16-19H2,(H,30,34)(H,31,35)/t23-,24+,26-,27+/m1/s1.
What are the key properties of N-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]cycloheptanecarboxamide?
N-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]cycloheptanecarboxamide has a molecular weight of 478.63 g/mol, XLogP of 3.46, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]cycloheptanecarboxamide is sourced from PubChem (CID 90153982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).