(2S)-2-[(2R)-6-[N'-[(4-amino-4-methylcyclohexyl)methyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid

C31H42N8O10S2 — CID 170736292

About (2S)-2-[(2R)-6-[N'-[(4-amino-4-methylcyclohexyl)methyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid

(2S)-2-[(2R)-6-[N'-[(4-amino-4-methylcyclohexyl)methyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid (PubChem CID 170736292) has the molecular formula C31H42N8O10S2 and a molecular weight of 750.86 g/mol. Its IUPAC name is (2S)-2-[(2R)-6-[N'-[(4-amino-4-methylcyclohexyl)methyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2R)-6-[N'-[(4-amino-4-methylcyclohexyl)methyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid
• PubChem CID: 170736292
• Molecular Formula: C31H42N8O10S2
• Molecular Weight: 750.86 g/mol
• Exact Mass: 750.25
• IUPAC Name: (2S)-2-[(2R)-6-[N'-[(4-amino-4-methylcyclohexyl)methyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid
• SMILES: CC1(N)CCC(C/N=C(\N)c2ccc3c(c2)CC[C@H]([C@](C)(O/N=C(\C(=O)N[C@@H]2C(=O)N(OS(=O)(=O)O)C2(C)C)c2csc(N)n2)C(=O)O)O3)CC1
• InChI: InChI=1S/C31H42N8O10S2/c1-29(2)23(26(41)39(29)49-51(44,45)46)37-25(40)22(19-15-50-28(33)36-19)38-48-31(4,27(42)43)21-8-6-17-13-18(5-7-20(17)47-21)24(32)35-14-16-9-11-30(3,34)12-10-16/h5,7,13,15-16,21,23H,6,8-12,14,34H2,1-4H3,(H2,32,35)(H2,33,36)(H,37,40)(H,42,43)(H,44,45,46)/b38-22-/t16?,21-,23-,30?,31+/m1/s1
• InChIKey: KKBSSEJXHYUEKD-MQYNHBAMSA-N
• XLogP: 1.14
• TPSA: 284.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	750.86
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R)-6-[N'-[(4-amino-4-methylcyclohexyl)methyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid?

The IUPAC name of (2S)-2-[(2R)-6-[N'-[(4-amino-4-methylcyclohexyl)methyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid (CID 170736292) is (2S)-2-[(2R)-6-[N'-[(4-amino-4-methylcyclohexyl)methyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid.

What is the SMILES notation for (2S)-2-[(2R)-6-[N'-[(4-amino-4-methylcyclohexyl)methyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid?

The canonical SMILES for (2S)-2-[(2R)-6-[N'-[(4-amino-4-methylcyclohexyl)methyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid is CC1(N)CCC(C/N=C(\N)c2ccc3c(c2)CC[C@H]([C@](C)(O/N=C(\C(=O)N[C@@H]2C(=O)N(OS(=O)(=O)O)C2(C)C)c2csc(N)n2)C(=O)O)O3)CC1.

What is the InChIKey of (2S)-2-[(2R)-6-[N'-[(4-amino-4-methylcyclohexyl)methyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid?

The InChIKey is KKBSSEJXHYUEKD-MQYNHBAMSA-N. The full InChI is InChI=1S/C31H42N8O10S2/c1-29(2)23(26(41)39(29)49-51(44,45)46)37-25(40)22(19-15-50-28(33)36-19)38-48-31(4,27(42)43)21-8-6-17-13-18(5-7-20(17)47-21)24(32)35-14-16-9-11-30(3,34)12-10-16/h5,7,13,15-16,21,23H,6,8-12,14,34H2,1-4H3,(H2,32,35)(H2,33,36)(H,37,40)(H,42,43)(H,44,45,46)/b38-22-/t16?,21-,23-,30?,31+/m1/s1.

What are the key properties of (2S)-2-[(2R)-6-[N'-[(4-amino-4-methylcyclohexyl)methyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid?

(2S)-2-[(2R)-6-[N'-[(4-amino-4-methylcyclohexyl)methyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid has a molecular weight of 750.86 g/mol, XLogP of 1.14, 12 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2R)-6-[N'-[(4-amino-4-methylcyclohexyl)methyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid is sourced from PubChem (CID 170736292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).