(2R,4S)-2-benzyl-5-(5-bromopentanoylamino)-4-hydroxy-N-[(1S,3Z,5Z,9R)-9-hydroxy-7-methylidenecyclonona-3,5-dien-1-yl]pentanamide

C27H37BrN2O4 — CID 90154965

IUPAC(2R,4S)-2-benzyl-5-(5-bromopentanoylamino)-4-hydroxy-N-[(1S,3Z,5Z,9R)-9-hydroxy-7-methylidenecyclonona-3,5-dien-1-yl]pentanamide
SMILESC=C1/C=C\C=C/C[C@H](NC(=O)[C@H](Cc2ccccc2)C[C@H](O)CNC(=O)CCCCBr)[C@H](O)C1
InChIInChI=1S/C27H37BrN2O4/c1-20-10-4-2-7-13-24(25(32)16-20)30-27(34)22(17-21-11-5-3-6-12-21)18-23(31)19-29-26(33)14-8-9-15-28/h2-7,10-12,22-25,31-32H,1,8-9,13-19H2,(H,29,33)(H,30,34)/b7-2-,10-4-/t22-,23+,24+,25-/m1/s1
InChIKeyBTMALJKFGWQHMO-ODBLUSLMSA-N
MW533.51 g/mol
LogP3.59
Rot. Bonds12

About (2R,4S)-2-benzyl-5-(5-bromopentanoylamino)-4-hydroxy-N-[(1S,3Z,5Z,9R)-9-hydroxy-7-methylidenecyclonona-3,5-dien-1-yl]pentanamide

(2R,4S)-2-benzyl-5-(5-bromopentanoylamino)-4-hydroxy-N-[(1S,3Z,5Z,9R)-9-hydroxy-7-methylidenecyclonona-3,5-dien-1-yl]pentanamide (PubChem CID 90154965) has the molecular formula C27H37BrN2O4 and a molecular weight of 533.51 g/mol. Its IUPAC name is (2R,4S)-2-benzyl-5-(5-bromopentanoylamino)-4-hydroxy-N-[(1S,3Z,5Z,9R)-9-hydroxy-7-methylidenecyclonona-3,5-dien-1-yl]pentanamide.

Molecular Properties

Compound Name(2R,4S)-2-benzyl-5-(5-bromopentanoylamino)-4-hydroxy-N-[(1S,3Z,5Z,9R)-9-hydroxy-7-methylidenecyclonona-3,5-dien-1-yl]pentanamide
PubChem CID90154965
Molecular FormulaC27H37BrN2O4
Molecular Weight533.51 g/mol
Exact Mass532.19
IUPAC Name(2R,4S)-2-benzyl-5-(5-bromopentanoylamino)-4-hydroxy-N-[(1S,3Z,5Z,9R)-9-hydroxy-7-methylidenecyclonona-3,5-dien-1-yl]pentanamide
SMILESC=C1/C=C\C=C/C[C@H](NC(=O)[C@H](Cc2ccccc2)C[C@H](O)CNC(=O)CCCCBr)[C@H](O)C1
InChIInChI=1S/C27H37BrN2O4/c1-20-10-4-2-7-13-24(25(32)16-20)30-27(34)22(17-21-11-5-3-6-12-21)18-23(31)19-29-26(33)14-8-9-15-28/h2-7,10-12,22-25,31-32H,1,8-9,13-19H2,(H,29,33)(H,30,34)/b7-2-,10-4-/t22-,23+,24+,25-/m1/s1
InChIKeyBTMALJKFGWQHMO-ODBLUSLMSA-N
XLogP3.59
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.51
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,4S)-2-benzyl-5-(5-bromopentanoylamino)-4-hydroxy-N-[(1S,3Z,5Z,9R)-9-hydroxy-7-methylidenecyclonona-3,5-dien-1-yl]pentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,4S)-2-benzyl-5-[(4-chlorophenyl)sulfonylamino]-4-hydroxy-N-[(1S,3Z,5Z,9R)-9-hydroxy-7-methylidenecyclonona-3,5-dien-1-yl]pentanamide
CID 118337803
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
N-(2-hydroxy-3-phenylpropyl)hexanamide
CID 111102787
(2R,6R)-2,6-dibenzyl-4-hydroxy-N,N'-bis[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]heptanediamide
CID 59923169
(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
(2R,6R)-2,6-dibenzyl-4-hydroxy-N,N'-bis[(1S,2S)-2-(pyridine-4-carbonylamino)cyclohexyl]heptanediamide
CID 5479481
2-benzyl-4-hydroxy-N-(2-hydroxy-2,3,4,5-tetrahydro-1H-inden-1-yl)-5-(phenylsulfanylamino)pentanamide
CID 144626047
(2R,4S)-5-amino-2-benzyl-4-hydroxy-N-[(1S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide
CID 144626125
(2R,4S)-5-[(4-acetylphenyl)sulfonylamino]-2-benzyl-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3,6,7-tetrahydro-1H-inden-1-yl]pentanamide
CID 144626203
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
N-(2,3-dihydroxypropyl)-4-phenylbutanamide
CID 66177076

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-benzyl-5-(5-bromopentanoylamino)-4-hydroxy-N-[(1S,3Z,5Z,9R)-9-hydroxy-7-methylidenecyclonona-3,5-dien-1-yl]pentanamide?
The IUPAC name of (2R,4S)-2-benzyl-5-(5-bromopentanoylamino)-4-hydroxy-N-[(1S,3Z,5Z,9R)-9-hydroxy-7-methylidenecyclonona-3,5-dien-1-yl]pentanamide (CID 90154965) is (2R,4S)-2-benzyl-5-(5-bromopentanoylamino)-4-hydroxy-N-[(1S,3Z,5Z,9R)-9-hydroxy-7-methylidenecyclonona-3,5-dien-1-yl]pentanamide.
What is the SMILES notation for (2R,4S)-2-benzyl-5-(5-bromopentanoylamino)-4-hydroxy-N-[(1S,3Z,5Z,9R)-9-hydroxy-7-methylidenecyclonona-3,5-dien-1-yl]pentanamide?
The canonical SMILES for (2R,4S)-2-benzyl-5-(5-bromopentanoylamino)-4-hydroxy-N-[(1S,3Z,5Z,9R)-9-hydroxy-7-methylidenecyclonona-3,5-dien-1-yl]pentanamide is C=C1/C=C\C=C/C[C@H](NC(=O)[C@H](Cc2ccccc2)C[C@H](O)CNC(=O)CCCCBr)[C@H](O)C1.
What is the InChIKey of (2R,4S)-2-benzyl-5-(5-bromopentanoylamino)-4-hydroxy-N-[(1S,3Z,5Z,9R)-9-hydroxy-7-methylidenecyclonona-3,5-dien-1-yl]pentanamide?
The InChIKey is BTMALJKFGWQHMO-ODBLUSLMSA-N. The full InChI is InChI=1S/C27H37BrN2O4/c1-20-10-4-2-7-13-24(25(32)16-20)30-27(34)22(17-21-11-5-3-6-12-21)18-23(31)19-29-26(33)14-8-9-15-28/h2-7,10-12,22-25,31-32H,1,8-9,13-19H2,(H,29,33)(H,30,34)/b7-2-,10-4-/t22-,23+,24+,25-/m1/s1.
What are the key properties of (2R,4S)-2-benzyl-5-(5-bromopentanoylamino)-4-hydroxy-N-[(1S,3Z,5Z,9R)-9-hydroxy-7-methylidenecyclonona-3,5-dien-1-yl]pentanamide?
(2R,4S)-2-benzyl-5-(5-bromopentanoylamino)-4-hydroxy-N-[(1S,3Z,5Z,9R)-9-hydroxy-7-methylidenecyclonona-3,5-dien-1-yl]pentanamide has a molecular weight of 533.51 g/mol, XLogP of 3.59, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-benzyl-5-(5-bromopentanoylamino)-4-hydroxy-N-[(1S,3Z,5Z,9R)-9-hydroxy-7-methylidenecyclonona-3,5-dien-1-yl]pentanamide is sourced from PubChem (CID 90154965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).