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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Related Compounds

N-[1-[[(2S,3S)-2-ethyl-4-oxooxolan-3-yl]amino]-3-(1-methylcyclobutyl)-1-oxopropan-2-yl]-4-(propan-2-ylsulfanylamino)benzamide
CID 143243356
N-[1-[[(2S,3S)-2-ethyl-4-oxooxolan-3-yl]amino]-3-(1-methylcyclopentyl)-1-oxopropan-2-yl]-3-hydroxybenzamide
CID 143243394
N-[(2S)-1-[[(2S,3S)-2-ethyl-4-oxooxolan-3-yl]amino]-3-(1-methylcyclopentyl)-1-oxopropan-2-yl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfonylamino]benzamide
CID 44571214
4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonylamino]-N-[(2S)-1-[[(2S,3S)-2-ethyl-4-oxooxolan-3-yl]amino]-3-(1-methylcyclopentyl)-1-oxopropan-2-yl]benzamide
CID 25242431
N-[(2S)-1-[[(2S,3S)-2-ethyl-4-oxooxolan-3-yl]amino]-3-(1-methylcyclopentyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroquinoline-6-carboxamide
CID 70325462
3-amino-N-[(2S)-1-[[(2S,3S)-2-ethyl-4-oxooxolan-3-yl]amino]-3-(1-methylcyclopentyl)-1-oxopropan-2-yl]-5-fluorobenzamide
CID 70326171
N-[1-[(2-ethyl-4-oxooxolan-3-yl)amino]-5-methyl-1-oxohexan-2-yl]benzamide
CID 22935937
3-chloro-4-(methanesulfonamido)-N-[(2S)-3-(1-methylcyclopentyl)-1-[[(2S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]benzamide
CID 70325518
N-[(2S)-1-[[(2S,3S)-2-ethyl-4-oxooxolan-3-yl]amino]-3-(1-methylcyclopentyl)-1-oxopropan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-5-carboxamide
CID 143243387
N-[4,4-dimethyl-1-oxo-1-[[4-oxo-2-(pyrrolidin-1-ylmethyl)oxolan-3-yl]amino]-6-phenylhexan-2-yl]thiophene-3-carboxamide
CID 57100142
ethane;N-[4-[[3-(1-methylcyclobutyl)-1-oxo-1-[[(3S)-4-oxooxolan-3-yl]amino]propan-2-yl]carbamoyl]phenyl]piperidine-1-carboxamide
CID 143243334
4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfanylamino]-N-[(2S)-1-(1-methylcyclopentyl)-3-oxobutan-2-yl]benzamide;(4S,5S)-5-ethyl-4-methyloxolan-3-one
CID 143243453

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).