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

C26H29ClN4O6S2 — CID 118628882

IUPAC[(1R,2S,4R)-4-[[5-[4-[(3-chlorophenyl)methyl]-5-[(2R)-oxolan-2-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(Cc3cccc(Cl)c3)c([C@H]3CCCO3)s2)C[C@@H]1O
InChIInChI=1S/C26H29ClN4O6S2/c27-18-4-1-3-15(8-18)7-16-10-23(38-25(16)22-5-2-6-36-22)24(33)20-12-29-14-30-26(20)31-19-9-17(21(32)11-19)13-37-39(28,34)35/h1,3-4,8,10,12,14,17,19,21-22,32H,2,5-7,9,11,13H2,(H2,28,34,35)(H,29,30,31)/t17-,19-,21+,22-/m1/s1
InChIKeyZJEUCXUPKVDSFI-CMCXCUNFSA-N
MW593.13 g/mol
LogP3.64
Rot. Bonds10

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

[(1R,2S,4R)-4-[[5-[4-[(3-chlorophenyl)methyl]-5-[(2R)-oxolan-2-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate (PubChem CID 118628882) has the molecular formula C26H29ClN4O6S2 and a molecular weight of 593.13 g/mol. Its IUPAC name is [(1R,2S,4R)-4-[[5-[4-[(3-chlorophenyl)methyl]-5-[(2R)-oxolan-2-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,2S,4R)-4-[[5-[4-[(3-chlorophenyl)methyl]-5-[(2R)-oxolan-2-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
PubChem CID118628882
Molecular FormulaC26H29ClN4O6S2
Molecular Weight593.13 g/mol
Exact Mass592.12
IUPAC Name[(1R,2S,4R)-4-[[5-[4-[(3-chlorophenyl)methyl]-5-[(2R)-oxolan-2-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(Cc3cccc(Cl)c3)c([C@H]3CCCO3)s2)C[C@@H]1O
InChIInChI=1S/C26H29ClN4O6S2/c27-18-4-1-3-15(8-18)7-16-10-23(38-25(16)22-5-2-6-36-22)24(33)20-12-29-14-30-26(20)31-19-9-17(21(32)11-19)13-37-39(28,34)35/h1,3-4,8,10,12,14,17,19,21-22,32H,2,5-7,9,11,13H2,(H2,28,34,35)(H,29,30,31)/t17-,19-,21+,22-/m1/s1
InChIKeyZJEUCXUPKVDSFI-CMCXCUNFSA-N
XLogP3.64
TPSA153.73 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.13
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(1R,2S,4R)-4-[[5-[4-[(3-chlorophenyl)methyl]-5-[(2R)-oxolan-2-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-4-[[5-[4-[(3-chlorophenyl)methyl]-5-[(2R)-oxolan-2-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?
The IUPAC name of [(1R,2S,4R)-4-[[5-[4-[(3-chlorophenyl)methyl]-5-[(2R)-oxolan-2-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate (CID 118628882) is [(1R,2S,4R)-4-[[5-[4-[(3-chlorophenyl)methyl]-5-[(2R)-oxolan-2-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1R,2S,4R)-4-[[5-[4-[(3-chlorophenyl)methyl]-5-[(2R)-oxolan-2-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?
The canonical SMILES for [(1R,2S,4R)-4-[[5-[4-[(3-chlorophenyl)methyl]-5-[(2R)-oxolan-2-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate is NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(Cc3cccc(Cl)c3)c([C@H]3CCCO3)s2)C[C@@H]1O.
What is the InChIKey of [(1R,2S,4R)-4-[[5-[4-[(3-chlorophenyl)methyl]-5-[(2R)-oxolan-2-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?
The InChIKey is ZJEUCXUPKVDSFI-CMCXCUNFSA-N. The full InChI is InChI=1S/C26H29ClN4O6S2/c27-18-4-1-3-15(8-18)7-16-10-23(38-25(16)22-5-2-6-36-22)24(33)20-12-29-14-30-26(20)31-19-9-17(21(32)11-19)13-37-39(28,34)35/h1,3-4,8,10,12,14,17,19,21-22,32H,2,5-7,9,11,13H2,(H2,28,34,35)(H,29,30,31)/t17-,19-,21+,22-/m1/s1.
What are the key properties of [(1R,2S,4R)-4-[[5-[4-[(3-chlorophenyl)methyl]-5-[(2R)-oxolan-2-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?
[(1R,2S,4R)-4-[[5-[4-[(3-chlorophenyl)methyl]-5-[(2R)-oxolan-2-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate has a molecular weight of 593.13 g/mol, XLogP of 3.64, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R)-4-[[5-[4-[(3-chlorophenyl)methyl]-5-[(2R)-oxolan-2-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 118628882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).