2-[4-[3-methyl-3-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]-2-oxo-1,3-oxazolidin-3-ium-5-yl]piperazin-1-yl]acetic acid

C21H37N6O6+ — CID 173315979

IUPAC2-[4-[3-methyl-3-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]-2-oxo-1,3-oxazolidin-3-ium-5-yl]piperazin-1-yl]acetic acid
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)N1CCC([N+]2(C)CC(N3CCN(CC(=O)O)CC3)OC2=O)CC1
InChIInChI=1S/C21H36N6O6/c1-21(2,3)33-19(30)23-18(22)26-7-5-15(6-8-26)27(4)14-16(32-20(27)31)25-11-9-24(10-12-25)13-17(28)29/h15-16H,5-14H2,1-4H3,(H2-,22,23,28,29,30)/p+1
InChIKeySODGPOLZGJRAAP-UHFFFAOYSA-O
MW469.56 g/mol
LogP0.54
Rot. Bonds4

About 2-[4-[3-methyl-3-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]-2-oxo-1,3-oxazolidin-3-ium-5-yl]piperazin-1-yl]acetic acid

2-[4-[3-methyl-3-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]-2-oxo-1,3-oxazolidin-3-ium-5-yl]piperazin-1-yl]acetic acid (PubChem CID 173315979) has the molecular formula C21H37N6O6+ and a molecular weight of 469.56 g/mol. Its IUPAC name is 2-[4-[3-methyl-3-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]-2-oxo-1,3-oxazolidin-3-ium-5-yl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-methyl-3-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]-2-oxo-1,3-oxazolidin-3-ium-5-yl]piperazin-1-yl]acetic acid
PubChem CID173315979
Molecular FormulaC21H37N6O6+
Molecular Weight469.56 g/mol
Exact Mass469.28
IUPAC Name2-[4-[3-methyl-3-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]-2-oxo-1,3-oxazolidin-3-ium-5-yl]piperazin-1-yl]acetic acid
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)N1CCC([N+]2(C)CC(N3CCN(CC(=O)O)CC3)OC2=O)CC1
InChIInChI=1S/C21H36N6O6/c1-21(2,3)33-19(30)23-18(22)26-7-5-15(6-8-26)27(4)14-16(32-20(27)31)25-11-9-24(10-12-25)13-17(28)29/h15-16H,5-14H2,1-4H3,(H2-,22,23,28,29,30)/p+1
InChIKeySODGPOLZGJRAAP-UHFFFAOYSA-O
XLogP0.54
TPSA135.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[4-[3-methyl-3-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]-2-oxo-1,3-oxazolidin-3-ium-5-yl]piperazin-1-yl]acetic acid 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

methyl 2-[4-[3-methyl-3-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]-2-oxo-1,3-oxazolidin-3-ium-5-yl]piperazin-1-yl]acetate
CID 173315925
4-[4-[[3-[3-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid
CID 173250715
4-[4-[[3-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid
CID 173250672
3-[4-[[3-[4-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid
CID 173250558
3-[4-[[3-[2-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid
CID 173250615
ethyl 4-(2-ethoxy-2-oxoethyl)-1-[[3-[4-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylate
CID 173250743
ethane;2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetic acid
CID 142042736
2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetic acid
CID 10779565
2-[7-(carboxymethyl)-4-(2-methoxy-2-oxoethyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 118103312
tert-butyl N-[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidine-1-carboximidoyl]carbamate
CID 173335042
2-[9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid
CID 170976425
2-[4-(propan-2-ylamino)piperidin-1-yl]acetic acid
CID 163704701

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-methyl-3-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]-2-oxo-1,3-oxazolidin-3-ium-5-yl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[3-methyl-3-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]-2-oxo-1,3-oxazolidin-3-ium-5-yl]piperazin-1-yl]acetic acid (CID 173315979) is 2-[4-[3-methyl-3-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]-2-oxo-1,3-oxazolidin-3-ium-5-yl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-methyl-3-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]-2-oxo-1,3-oxazolidin-3-ium-5-yl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[3-methyl-3-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]-2-oxo-1,3-oxazolidin-3-ium-5-yl]piperazin-1-yl]acetic acid is [H]/N=C(\NC(=O)OC(C)(C)C)N1CCC([N+]2(C)CC(N3CCN(CC(=O)O)CC3)OC2=O)CC1.
What is the InChIKey of 2-[4-[3-methyl-3-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]-2-oxo-1,3-oxazolidin-3-ium-5-yl]piperazin-1-yl]acetic acid?
The InChIKey is SODGPOLZGJRAAP-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H36N6O6/c1-21(2,3)33-19(30)23-18(22)26-7-5-15(6-8-26)27(4)14-16(32-20(27)31)25-11-9-24(10-12-25)13-17(28)29/h15-16H,5-14H2,1-4H3,(H2-,22,23,28,29,30)/p+1.
What are the key properties of 2-[4-[3-methyl-3-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]-2-oxo-1,3-oxazolidin-3-ium-5-yl]piperazin-1-yl]acetic acid?
2-[4-[3-methyl-3-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]-2-oxo-1,3-oxazolidin-3-ium-5-yl]piperazin-1-yl]acetic acid has a molecular weight of 469.56 g/mol, XLogP of 0.54, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-methyl-3-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]-2-oxo-1,3-oxazolidin-3-ium-5-yl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 173315979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).