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

C22H23Cl2N5O6S2 — CID 175160650

IUPAC[(1R,2R,3S,4R)-4-[[5-[4-[(R)-amino-(3-chlorophenyl)methyl]-5-chlorothiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methylsulfamic acid
SMILESN[C@H](c1cccc(Cl)c1)c1cc(C(=O)c2cncnc2N[C@@H]2C[C@H](CNS(=O)(=O)O)[C@@H](O)[C@H]2O)sc1Cl
InChIInChI=1S/C22H23Cl2N5O6S2/c23-12-3-1-2-10(4-12)17(25)13-6-16(36-21(13)24)19(31)14-8-26-9-27-22(14)29-15-5-11(18(30)20(15)32)7-28-37(33,34)35/h1-4,6,8-9,11,15,17-18,20,28,30,32H,5,7,25H2,(H,26,27,29)(H,33,34,35)/t11-,15-,17-,18-,20+/m1/s1
InChIKeyAPOCDUXJHGNQFE-MSUGDQAASA-N
MW588.50 g/mol
LogP2.04
Rot. Bonds9

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

[(1R,2R,3S,4R)-4-[[5-[4-[(R)-amino-(3-chlorophenyl)methyl]-5-chlorothiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methylsulfamic acid (PubChem CID 175160650) has the molecular formula C22H23Cl2N5O6S2 and a molecular weight of 588.50 g/mol. Its IUPAC name is [(1R,2R,3S,4R)-4-[[5-[4-[(R)-amino-(3-chlorophenyl)methyl]-5-chlorothiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methylsulfamic acid.

Molecular Properties

Compound Name[(1R,2R,3S,4R)-4-[[5-[4-[(R)-amino-(3-chlorophenyl)methyl]-5-chlorothiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methylsulfamic acid
PubChem CID175160650
Molecular FormulaC22H23Cl2N5O6S2
Molecular Weight588.50 g/mol
Exact Mass587.05
IUPAC Name[(1R,2R,3S,4R)-4-[[5-[4-[(R)-amino-(3-chlorophenyl)methyl]-5-chlorothiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methylsulfamic acid
SMILESN[C@H](c1cccc(Cl)c1)c1cc(C(=O)c2cncnc2N[C@@H]2C[C@H](CNS(=O)(=O)O)[C@@H](O)[C@H]2O)sc1Cl
InChIInChI=1S/C22H23Cl2N5O6S2/c23-12-3-1-2-10(4-12)17(25)13-6-16(36-21(13)24)19(31)14-8-26-9-27-22(14)29-15-5-11(18(30)20(15)32)7-28-37(33,34)35/h1-4,6,8-9,11,15,17-18,20,28,30,32H,5,7,25H2,(H,26,27,29)(H,33,34,35)/t11-,15-,17-,18-,20+/m1/s1
InChIKeyAPOCDUXJHGNQFE-MSUGDQAASA-N
XLogP2.04
TPSA187.76 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.50
LogP ≤ 52.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1R,2R,3S,4R)-4-[[5-[4-[(R)-amino-(3-chlorophenyl)methyl]-5-chlorothiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methylsulfamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4R)-4-[[5-[4-[(R)-amino-(3-chlorophenyl)methyl]-5-chlorothiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methylsulfamic acid?
The IUPAC name of [(1R,2R,3S,4R)-4-[[5-[4-[(R)-amino-(3-chlorophenyl)methyl]-5-chlorothiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methylsulfamic acid (CID 175160650) is [(1R,2R,3S,4R)-4-[[5-[4-[(R)-amino-(3-chlorophenyl)methyl]-5-chlorothiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methylsulfamic acid.
What is the SMILES notation for [(1R,2R,3S,4R)-4-[[5-[4-[(R)-amino-(3-chlorophenyl)methyl]-5-chlorothiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methylsulfamic acid?
The canonical SMILES for [(1R,2R,3S,4R)-4-[[5-[4-[(R)-amino-(3-chlorophenyl)methyl]-5-chlorothiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methylsulfamic acid is N[C@H](c1cccc(Cl)c1)c1cc(C(=O)c2cncnc2N[C@@H]2C[C@H](CNS(=O)(=O)O)[C@@H](O)[C@H]2O)sc1Cl.
What is the InChIKey of [(1R,2R,3S,4R)-4-[[5-[4-[(R)-amino-(3-chlorophenyl)methyl]-5-chlorothiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methylsulfamic acid?
The InChIKey is APOCDUXJHGNQFE-MSUGDQAASA-N. The full InChI is InChI=1S/C22H23Cl2N5O6S2/c23-12-3-1-2-10(4-12)17(25)13-6-16(36-21(13)24)19(31)14-8-26-9-27-22(14)29-15-5-11(18(30)20(15)32)7-28-37(33,34)35/h1-4,6,8-9,11,15,17-18,20,28,30,32H,5,7,25H2,(H,26,27,29)(H,33,34,35)/t11-,15-,17-,18-,20+/m1/s1.
What are the key properties of [(1R,2R,3S,4R)-4-[[5-[4-[(R)-amino-(3-chlorophenyl)methyl]-5-chlorothiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methylsulfamic acid?
[(1R,2R,3S,4R)-4-[[5-[4-[(R)-amino-(3-chlorophenyl)methyl]-5-chlorothiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methylsulfamic acid has a molecular weight of 588.50 g/mol, XLogP of 2.04, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4R)-4-[[5-[4-[(R)-amino-(3-chlorophenyl)methyl]-5-chlorothiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methylsulfamic acid is sourced from PubChem (CID 175160650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).