[(3S)-oxolan-3-yl] N-[1-[[(3S)-1,2-dioxo-5-phenyl-1-(propylamino)pentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C25H37N3O6 — CID 143060297

IUPAC[(3S)-oxolan-3-yl] N-[1-[[(3S)-1,2-dioxo-5-phenyl-1-(propylamino)pentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCCCNC(=O)C(=O)[C@H](CCc1ccccc1)NC(=O)C(CC(C)C)NC(=O)O[C@H]1CCOC1
InChIInChI=1S/C25H37N3O6/c1-4-13-26-24(31)22(29)20(11-10-18-8-6-5-7-9-18)27-23(30)21(15-17(2)3)28-25(32)34-19-12-14-33-16-19/h5-9,17,19-21H,4,10-16H2,1-3H3,(H,26,31)(H,27,30)(H,28,32)/t19-,20-,21?/m0/s1
InChIKeyXRRCKKMCQKUYEF-AHTKWCMKSA-N
MW475.59 g/mol
LogP2.13
Rot. Bonds13

About [(3S)-oxolan-3-yl] N-[1-[[(3S)-1,2-dioxo-5-phenyl-1-(propylamino)pentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

[(3S)-oxolan-3-yl] N-[1-[[(3S)-1,2-dioxo-5-phenyl-1-(propylamino)pentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 143060297) has the molecular formula C25H37N3O6 and a molecular weight of 475.59 g/mol. Its IUPAC name is [(3S)-oxolan-3-yl] N-[1-[[(3S)-1,2-dioxo-5-phenyl-1-(propylamino)pentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Name[(3S)-oxolan-3-yl] N-[1-[[(3S)-1,2-dioxo-5-phenyl-1-(propylamino)pentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID143060297
Molecular FormulaC25H37N3O6
Molecular Weight475.59 g/mol
Exact Mass475.27
IUPAC Name[(3S)-oxolan-3-yl] N-[1-[[(3S)-1,2-dioxo-5-phenyl-1-(propylamino)pentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCCCNC(=O)C(=O)[C@H](CCc1ccccc1)NC(=O)C(CC(C)C)NC(=O)O[C@H]1CCOC1
InChIInChI=1S/C25H37N3O6/c1-4-13-26-24(31)22(29)20(11-10-18-8-6-5-7-9-18)27-23(30)21(15-17(2)3)28-25(32)34-19-12-14-33-16-19/h5-9,17,19-21H,4,10-16H2,1-3H3,(H,26,31)(H,27,30)(H,28,32)/t19-,20-,21?/m0/s1
InChIKeyXRRCKKMCQKUYEF-AHTKWCMKSA-N
XLogP2.13
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3S)-oxolan-3-yl] N-[1-[[(3S)-1,2-dioxo-5-phenyl-1-(propylamino)pentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate with MolForge

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Related Compounds

[(3S)-oxolan-3-yl] N-[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]carbamate
CID 11426934
methyl (2S)-2-[[(3S)-oxolan-3-yl]oxycarbonylamino]-3-phenylpropanoate
CID 11346891
2-methoxyethyl N-[1-[[(2S)-4-(butylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 138527352
2-methoxyethyl N-[1-[[4-(butylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 76566758
oxolan-3-ylmethyl N-[(2S)-1-[[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 148613629
benzyl N-[(2S)-1-[[(3S)-1-[(2-hydroxy-2-phenylethyl)amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10391650
benzyl N-[4-methyl-1-oxo-1-(propylamino)pentan-2-yl]carbamate
CID 175450734
benzyl N-[(2S)-4-methyl-1-oxo-1-[[(3S)-oxolan-3-yl]amino]pentan-2-yl]carbamate
CID 123959653
benzyl N-[(2S)-1-[[(3S)-1-[2-(4-methoxyphenyl)ethylamino]-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10346284
benzyl N-[(2S)-1-[[1,2-dioxo-1-(oxolan-2-ylmethylamino)pentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10528003
2-methoxyethyl N-[4-methyl-1-[[(3S)-5-methyl-1,2-dioxo-1-(2-phenoxyethylamino)hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate
CID 138527365
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-(3-morpholin-4-ylpropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 10483050

Frequently Asked Questions

What is the IUPAC name of [(3S)-oxolan-3-yl] N-[1-[[(3S)-1,2-dioxo-5-phenyl-1-(propylamino)pentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of [(3S)-oxolan-3-yl] N-[1-[[(3S)-1,2-dioxo-5-phenyl-1-(propylamino)pentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 143060297) is [(3S)-oxolan-3-yl] N-[1-[[(3S)-1,2-dioxo-5-phenyl-1-(propylamino)pentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for [(3S)-oxolan-3-yl] N-[1-[[(3S)-1,2-dioxo-5-phenyl-1-(propylamino)pentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for [(3S)-oxolan-3-yl] N-[1-[[(3S)-1,2-dioxo-5-phenyl-1-(propylamino)pentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CCCNC(=O)C(=O)[C@H](CCc1ccccc1)NC(=O)C(CC(C)C)NC(=O)O[C@H]1CCOC1.
What is the InChIKey of [(3S)-oxolan-3-yl] N-[1-[[(3S)-1,2-dioxo-5-phenyl-1-(propylamino)pentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is XRRCKKMCQKUYEF-AHTKWCMKSA-N. The full InChI is InChI=1S/C25H37N3O6/c1-4-13-26-24(31)22(29)20(11-10-18-8-6-5-7-9-18)27-23(30)21(15-17(2)3)28-25(32)34-19-12-14-33-16-19/h5-9,17,19-21H,4,10-16H2,1-3H3,(H,26,31)(H,27,30)(H,28,32)/t19-,20-,21?/m0/s1.
What are the key properties of [(3S)-oxolan-3-yl] N-[1-[[(3S)-1,2-dioxo-5-phenyl-1-(propylamino)pentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
[(3S)-oxolan-3-yl] N-[1-[[(3S)-1,2-dioxo-5-phenyl-1-(propylamino)pentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 475.59 g/mol, XLogP of 2.13, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-oxolan-3-yl] N-[1-[[(3S)-1,2-dioxo-5-phenyl-1-(propylamino)pentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 143060297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).