4-(benzylamino)-N-[(2S)-3-(1-methylcyclopentyl)-1-oxo-1-[[(3S)-4-oxo-2-propyloxolan-3-yl]amino]propan-2-yl]benzamide

C30H39N3O4 — CID 143243476

IUPAC4-(benzylamino)-N-[(2S)-3-(1-methylcyclopentyl)-1-oxo-1-[[(3S)-4-oxo-2-propyloxolan-3-yl]amino]propan-2-yl]benzamide
SMILESCCCC1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NCc2ccccc2)cc1
InChIInChI=1S/C30H39N3O4/c1-3-9-26-27(25(34)20-37-26)33-29(36)24(18-30(2)16-7-8-17-30)32-28(35)22-12-14-23(15-13-22)31-19-21-10-5-4-6-11-21/h4-6,10-15,24,26-27,31H,3,7-9,16-20H2,1-2H3,(H,32,35)(H,33,36)/t24-,26?,27+/m0/s1
InChIKeyJINDRFWCZOCSDA-MUXGKCGLSA-N
MW505.66 g/mol
LogP4.62
Rot. Bonds11

About 4-(benzylamino)-N-[(2S)-3-(1-methylcyclopentyl)-1-oxo-1-[[(3S)-4-oxo-2-propyloxolan-3-yl]amino]propan-2-yl]benzamide

4-(benzylamino)-N-[(2S)-3-(1-methylcyclopentyl)-1-oxo-1-[[(3S)-4-oxo-2-propyloxolan-3-yl]amino]propan-2-yl]benzamide (PubChem CID 143243476) has the molecular formula C30H39N3O4 and a molecular weight of 505.66 g/mol. Its IUPAC name is 4-(benzylamino)-N-[(2S)-3-(1-methylcyclopentyl)-1-oxo-1-[[(3S)-4-oxo-2-propyloxolan-3-yl]amino]propan-2-yl]benzamide.

Molecular Properties

Compound Name4-(benzylamino)-N-[(2S)-3-(1-methylcyclopentyl)-1-oxo-1-[[(3S)-4-oxo-2-propyloxolan-3-yl]amino]propan-2-yl]benzamide
PubChem CID143243476
Molecular FormulaC30H39N3O4
Molecular Weight505.66 g/mol
Exact Mass505.29
IUPAC Name4-(benzylamino)-N-[(2S)-3-(1-methylcyclopentyl)-1-oxo-1-[[(3S)-4-oxo-2-propyloxolan-3-yl]amino]propan-2-yl]benzamide
SMILESCCCC1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NCc2ccccc2)cc1
InChIInChI=1S/C30H39N3O4/c1-3-9-26-27(25(34)20-37-26)33-29(36)24(18-30(2)16-7-8-17-30)32-28(35)22-12-14-23(15-13-22)31-19-21-10-5-4-6-11-21/h4-6,10-15,24,26-27,31H,3,7-9,16-20H2,1-2H3,(H,32,35)(H,33,36)/t24-,26?,27+/m0/s1
InChIKeyJINDRFWCZOCSDA-MUXGKCGLSA-N
XLogP4.62
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-N-[(2S)-3-(1-methylcyclopentyl)-1-oxo-1-[[(3S)-4-oxo-2-propyloxolan-3-yl]amino]propan-2-yl]benzamide?
The IUPAC name of 4-(benzylamino)-N-[(2S)-3-(1-methylcyclopentyl)-1-oxo-1-[[(3S)-4-oxo-2-propyloxolan-3-yl]amino]propan-2-yl]benzamide (CID 143243476) is 4-(benzylamino)-N-[(2S)-3-(1-methylcyclopentyl)-1-oxo-1-[[(3S)-4-oxo-2-propyloxolan-3-yl]amino]propan-2-yl]benzamide.
What is the SMILES notation for 4-(benzylamino)-N-[(2S)-3-(1-methylcyclopentyl)-1-oxo-1-[[(3S)-4-oxo-2-propyloxolan-3-yl]amino]propan-2-yl]benzamide?
The canonical SMILES for 4-(benzylamino)-N-[(2S)-3-(1-methylcyclopentyl)-1-oxo-1-[[(3S)-4-oxo-2-propyloxolan-3-yl]amino]propan-2-yl]benzamide is CCCC1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NCc2ccccc2)cc1.
What is the InChIKey of 4-(benzylamino)-N-[(2S)-3-(1-methylcyclopentyl)-1-oxo-1-[[(3S)-4-oxo-2-propyloxolan-3-yl]amino]propan-2-yl]benzamide?
The InChIKey is JINDRFWCZOCSDA-MUXGKCGLSA-N. The full InChI is InChI=1S/C30H39N3O4/c1-3-9-26-27(25(34)20-37-26)33-29(36)24(18-30(2)16-7-8-17-30)32-28(35)22-12-14-23(15-13-22)31-19-21-10-5-4-6-11-21/h4-6,10-15,24,26-27,31H,3,7-9,16-20H2,1-2H3,(H,32,35)(H,33,36)/t24-,26?,27+/m0/s1.
What are the key properties of 4-(benzylamino)-N-[(2S)-3-(1-methylcyclopentyl)-1-oxo-1-[[(3S)-4-oxo-2-propyloxolan-3-yl]amino]propan-2-yl]benzamide?
4-(benzylamino)-N-[(2S)-3-(1-methylcyclopentyl)-1-oxo-1-[[(3S)-4-oxo-2-propyloxolan-3-yl]amino]propan-2-yl]benzamide has a molecular weight of 505.66 g/mol, XLogP of 4.62, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-N-[(2S)-3-(1-methylcyclopentyl)-1-oxo-1-[[(3S)-4-oxo-2-propyloxolan-3-yl]amino]propan-2-yl]benzamide is sourced from PubChem (CID 143243476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).