[(1R,2S,4R)-4-[[5-[4-[(S)-amino-(3-chlorophenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methylsulfamic acid

C22H24ClN5O5S2 — CID 175360375

About [(1R,2S,4R)-4-[[5-[4-[(S)-amino-(3-chlorophenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methylsulfamic acid

[(1R,2S,4R)-4-[[5-[4-[(S)-amino-(3-chlorophenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methylsulfamic acid (PubChem CID 175360375) has the molecular formula C22H24ClN5O5S2 and a molecular weight of 538.05 g/mol. Its IUPAC name is [(1R,2S,4R)-4-[[5-[4-[(S)-amino-(3-chlorophenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methylsulfamic acid.

Molecular Properties

• Compound Name: [(1R,2S,4R)-4-[[5-[4-[(S)-amino-(3-chlorophenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methylsulfamic acid
• PubChem CID: 175360375
• Molecular Formula: C22H24ClN5O5S2
• Molecular Weight: 538.05 g/mol
• Exact Mass: 537.09
• IUPAC Name: [(1R,2S,4R)-4-[[5-[4-[(S)-amino-(3-chlorophenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methylsulfamic acid
• SMILES: N[C@@H](c1cccc(Cl)c1)c1csc(C(=O)c2cncnc2N[C@@H]2C[C@H](CNS(=O)(=O)O)[C@@H](O)C2)c1
• InChI: InChI=1S/C22H24ClN5O5S2/c23-15-3-1-2-12(4-15)20(24)14-6-19(34-10-14)21(30)17-9-25-11-26-22(17)28-16-5-13(18(29)7-16)8-27-35(31,32)33/h1-4,6,9-11,13,16,18,20,27,29H,5,7-8,24H2,(H,25,26,28)(H,31,32,33)/t13-,16-,18+,20+/m1/s1
• InChIKey: YTYURLIMOTYASY-GNYRAKODSA-N
• XLogP: 2.41
• TPSA: 167.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.05
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-4-[[5-[4-[(S)-amino-(3-chlorophenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methylsulfamic acid?

The IUPAC name of [(1R,2S,4R)-4-[[5-[4-[(S)-amino-(3-chlorophenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methylsulfamic acid (CID 175360375) is [(1R,2S,4R)-4-[[5-[4-[(S)-amino-(3-chlorophenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methylsulfamic acid.

What is the SMILES notation for [(1R,2S,4R)-4-[[5-[4-[(S)-amino-(3-chlorophenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methylsulfamic acid?

The canonical SMILES for [(1R,2S,4R)-4-[[5-[4-[(S)-amino-(3-chlorophenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methylsulfamic acid is N[C@@H](c1cccc(Cl)c1)c1csc(C(=O)c2cncnc2N[C@@H]2C[C@H](CNS(=O)(=O)O)[C@@H](O)C2)c1.

What is the InChIKey of [(1R,2S,4R)-4-[[5-[4-[(S)-amino-(3-chlorophenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methylsulfamic acid?

The InChIKey is YTYURLIMOTYASY-GNYRAKODSA-N. The full InChI is InChI=1S/C22H24ClN5O5S2/c23-15-3-1-2-12(4-15)20(24)14-6-19(34-10-14)21(30)17-9-25-11-26-22(17)28-16-5-13(18(29)7-16)8-27-35(31,32)33/h1-4,6,9-11,13,16,18,20,27,29H,5,7-8,24H2,(H,25,26,28)(H,31,32,33)/t13-,16-,18+,20+/m1/s1.

What are the key properties of [(1R,2S,4R)-4-[[5-[4-[(S)-amino-(3-chlorophenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methylsulfamic acid?

[(1R,2S,4R)-4-[[5-[4-[(S)-amino-(3-chlorophenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methylsulfamic acid has a molecular weight of 538.05 g/mol, XLogP of 2.41, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,4R)-4-[[5-[4-[(S)-amino-(3-chlorophenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methylsulfamic acid is sourced from PubChem (CID 175360375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).