(2S)-2-[(2R)-6-[N'-[3-(aminomethyl)-1-bicyclo[1.1.1]pentanyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid

C29H36N8O6S — CID 168891624

About (2S)-2-[(2R)-6-[N'-[3-(aminomethyl)-1-bicyclo[1.1.1]pentanyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid

(2S)-2-[(2R)-6-[N'-[3-(aminomethyl)-1-bicyclo[1.1.1]pentanyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid (PubChem CID 168891624) has the molecular formula C29H36N8O6S and a molecular weight of 624.72 g/mol. Its IUPAC name is (2S)-2-[(2R)-6-[N'-[3-(aminomethyl)-1-bicyclo[1.1.1]pentanyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2R)-6-[N'-[3-(aminomethyl)-1-bicyclo[1.1.1]pentanyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid
• PubChem CID: 168891624
• Molecular Formula: C29H36N8O6S
• Molecular Weight: 624.72 g/mol
• Exact Mass: 624.25
• IUPAC Name: (2S)-2-[(2R)-6-[N'-[3-(aminomethyl)-1-bicyclo[1.1.1]pentanyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid
• SMILES: CC1(C)NC(=O)[C@H]1NC(=O)/C(=N\O[C@](C)(C(=O)O)[C@H]1CCc2cc(/C(N)=N/C34CC(CN)(C3)C4)ccc2O1)c1csc(N)n1
• InChI: InChI=1S/C29H36N8O6S/c1-26(2)20(23(39)36-26)34-22(38)19(16-9-44-25(32)33-16)37-43-27(3,24(40)41)18-7-5-14-8-15(4-6-17(14)42-18)21(31)35-29-10-28(11-29,12-29)13-30/h4,6,8-9,18,20H,5,7,10-13,30H2,1-3H3,(H2,31,35)(H2,32,33)(H,34,38)(H,36,39)(H,40,41)/b37-19-/t18-,20-,27+,28?,29?/m1/s1
• InChIKey: RZAPRCORIDPDAT-CLWDLXDRSA-N
• XLogP: 0.66
• TPSA: 229.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	624.72
LogP ≤ 5	0.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R)-6-[N'-[3-(aminomethyl)-1-bicyclo[1.1.1]pentanyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid?

The IUPAC name of (2S)-2-[(2R)-6-[N'-[3-(aminomethyl)-1-bicyclo[1.1.1]pentanyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid (CID 168891624) is (2S)-2-[(2R)-6-[N'-[3-(aminomethyl)-1-bicyclo[1.1.1]pentanyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid.

What is the SMILES notation for (2S)-2-[(2R)-6-[N'-[3-(aminomethyl)-1-bicyclo[1.1.1]pentanyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid?

The canonical SMILES for (2S)-2-[(2R)-6-[N'-[3-(aminomethyl)-1-bicyclo[1.1.1]pentanyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid is CC1(C)NC(=O)[C@H]1NC(=O)/C(=N\O[C@](C)(C(=O)O)[C@H]1CCc2cc(/C(N)=N/C34CC(CN)(C3)C4)ccc2O1)c1csc(N)n1.

What is the InChIKey of (2S)-2-[(2R)-6-[N'-[3-(aminomethyl)-1-bicyclo[1.1.1]pentanyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid?

The InChIKey is RZAPRCORIDPDAT-CLWDLXDRSA-N. The full InChI is InChI=1S/C29H36N8O6S/c1-26(2)20(23(39)36-26)34-22(38)19(16-9-44-25(32)33-16)37-43-27(3,24(40)41)18-7-5-14-8-15(4-6-17(14)42-18)21(31)35-29-10-28(11-29,12-29)13-30/h4,6,8-9,18,20H,5,7,10-13,30H2,1-3H3,(H2,31,35)(H2,32,33)(H,34,38)(H,36,39)(H,40,41)/b37-19-/t18-,20-,27+,28?,29?/m1/s1.

What are the key properties of (2S)-2-[(2R)-6-[N'-[3-(aminomethyl)-1-bicyclo[1.1.1]pentanyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid?

(2S)-2-[(2R)-6-[N'-[3-(aminomethyl)-1-bicyclo[1.1.1]pentanyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid has a molecular weight of 624.72 g/mol, XLogP of 0.66, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2R)-6-[N'-[3-(aminomethyl)-1-bicyclo[1.1.1]pentanyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid is sourced from PubChem (CID 168891624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).