(2S)-2-[(2R)-6-[N'-[[4-(aminomethyl)cyclohexyl]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 175982033

About (2S)-2-[(2R)-6-[N'-[[4-(aminomethyl)cyclohexyl]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-(aminomethyl)cyclohexyl]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 175982033) has the molecular formula C31H42N8O10S2 and a molecular weight of 750.86 g/mol. Its IUPAC name is (2S)-2-[(2R)-6-[N'-[[4-(aminomethyl)cyclohexyl]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-(aminomethyl)cyclohexyl]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: 175982033
• Molecular Formula: C31H42N8O10S2
• Molecular Weight: 750.86 g/mol
• Exact Mass: 750.25
• IUPAC Name: (2S)-2-[(2R)-6-[N'-[[4-(aminomethyl)cyclohexyl]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(C)[C@H](NC(=O)/C(=N\O[C@](C)(C(=O)O)[C@H]2CCc3cc(/C(N)=N/CC4CCC(CN)CC4)ccc3O2)c2csc(N)n2)C(=O)N1OS(=O)(=O)O
• InChI: InChI=1S/C31H42N8O10S2/c1-30(2)24(27(41)39(30)49-51(44,45)46)37-26(40)23(20-15-50-29(34)36-20)38-48-31(3,28(42)43)22-11-9-18-12-19(8-10-21(18)47-22)25(33)35-14-17-6-4-16(13-32)5-7-17/h8,10,12,15-17,22,24H,4-7,9,11,13-14,32H2,1-3H3,(H2,33,35)(H2,34,36)(H,37,40)(H,42,43)(H,44,45,46)/b38-23-/t16?,17?,22-,24-,31+/m1/s1
• InChIKey: XRPXADHCMLBKMD-TYJSQIRGSA-N
• XLogP: 0.99
• TPSA: 284.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	750.86
LogP ≤ 5	0.99
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-(aminomethyl)cyclohexyl]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-(aminomethyl)cyclohexyl]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 175982033) is (2S)-2-[(2R)-6-[N'-[[4-(aminomethyl)cyclohexyl]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-(aminomethyl)cyclohexyl]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-(aminomethyl)cyclohexyl]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(C)[C@H](NC(=O)/C(=N\O[C@](C)(C(=O)O)[C@H]2CCc3cc(/C(N)=N/CC4CCC(CN)CC4)ccc3O2)c2csc(N)n2)C(=O)N1OS(=O)(=O)O.

What is the InChIKey of (2S)-2-[(2R)-6-[N'-[[4-(aminomethyl)cyclohexyl]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 XRPXADHCMLBKMD-TYJSQIRGSA-N. The full InChI is InChI=1S/C31H42N8O10S2/c1-30(2)24(27(41)39(30)49-51(44,45)46)37-26(40)23(20-15-50-29(34)36-20)38-48-31(3,28(42)43)22-11-9-18-12-19(8-10-21(18)47-22)25(33)35-14-17-6-4-16(13-32)5-7-17/h8,10,12,15-17,22,24H,4-7,9,11,13-14,32H2,1-3H3,(H2,33,35)(H2,34,36)(H,37,40)(H,42,43)(H,44,45,46)/b38-23-/t16?,17?,22-,24-,31+/m1/s1.

What are the key properties of (2S)-2-[(2R)-6-[N'-[[4-(aminomethyl)cyclohexyl]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-(aminomethyl)cyclohexyl]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 0.99, 13 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-(aminomethyl)cyclohexyl]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 175982033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).