[(1R,2S,4S)-4-[[5-[4-(2,5-dihydropyrrol-1-ylmethyl)thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate;2-[(1R,2S,4S)-4-[[5-[4-[[3-[(dimethylamino)methyl]indol-1-yl]methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]ethanesulfonamide;[(1R,2S,4R)-2-hydroxy-4-[[5-[4-(2-hydroxypropan-2-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2S,4S)-2-hydroxy-4-[[5-[4-(3-phenylpropyl)thiophene-2-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate

C93H114N16O20S8 — CID 159100410

About [(1R,2S,4S)-4-[[5-[4-(2,5-dihydropyrrol-1-ylmethyl)thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate;2-[(1R,2S,4S)-4-[[5-[4-[[3-[(dimethylamino)methyl]indol-1-yl]methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]ethanesulfonamide;[(1R,2S,4R)-2-hydroxy-4-[[5-[4-(2-hydroxypropan-2-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2S,4S)-2-hydroxy-4-[[5-[4-(3-phenylpropyl)thiophene-2-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate

[(1R,2S,4S)-4-[[5-[4-(2,5-dihydropyrrol-1-ylmethyl)thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate;2-[(1R,2S,4S)-4-[[5-[4-[[3-[(dimethylamino)methyl]indol-1-yl]methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]ethanesulfonamide;[(1R,2S,4R)-2-hydroxy-4-[[5-[4-(2-hydroxypropan-2-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2S,4S)-2-hydroxy-4-[[5-[4-(3-phenylpropyl)thiophene-2-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate (PubChem CID 159100410) has the molecular formula C93H114N16O20S8 and a molecular weight of 2032.56 g/mol. Its IUPAC name is [(1R,2S,4S)-4-[[5-[4-(2,5-dihydropyrrol-1-ylmethyl)thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate;2-[(1R,2S,4S)-4-[[5-[4-[[3-[(dimethylamino)methyl]indol-1-yl]methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]ethanesulfonamide;[(1R,2S,4R)-2-hydroxy-4-[[5-[4-(2-hydroxypropan-2-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2S,4S)-2-hydroxy-4-[[5-[4-(3-phenylpropyl)thiophene-2-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate.

Molecular Properties

• Compound Name: [(1R,2S,4S)-4-[[5-[4-(2,5-dihydropyrrol-1-ylmethyl)thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate;2-[(1R,2S,4S)-4-[[5-[4-[[3-[(dimethylamino)methyl]indol-1-yl]methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]ethanesulfonamide;[(1R,2S,4R)-2-hydroxy-4-[[5-[4-(2-hydroxypropan-2-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2S,4S)-2-hydroxy-4-[[5-[4-(3-phenylpropyl)thiophene-2-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate
• PubChem CID: 159100410
• Molecular Formula: C93H114N16O20S8
• Molecular Weight: 2032.56 g/mol
• Exact Mass: 2030.62
• IUPAC Name: [(1R,2S,4S)-4-[[5-[4-(2,5-dihydropyrrol-1-ylmethyl)thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate;2-[(1R,2S,4S)-4-[[5-[4-[[3-[(dimethylamino)methyl]indol-1-yl]methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]ethanesulfonamide;[(1R,2S,4R)-2-hydroxy-4-[[5-[4-(2-hydroxypropan-2-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2S,4S)-2-hydroxy-4-[[5-[4-(3-phenylpropyl)thiophene-2-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate
• SMILES: CC(C)(O)c1csc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)c1.CN(C)Cc1cn(Cc2csc(C(=O)c3cncnc3C[C@@H]3C[C@H](CCS(N)(=O)=O)[C@@H](O)C3)c2)c2ccccc12.NS(=O)(=O)OC[C@H]1C[C@@H](Cc2ncncc2C(=O)c2cc(CCCc3ccccc3)cs2)C[C@@H]1O.NS(=O)(=O)OC[C@H]1C[C@@H](Cc2ncncc2C(=O)c2cc(CN3CC=CC3)cs2)C[C@@H]1O
• InChI: InChI=1S/C29H35N5O4S2.C25H29N3O5S2.C21H26N4O5S2.C18H24N4O6S2/c1-33(2)15-22-16-34(26-6-4-3-5-23(22)26)14-20-12-28(39-17-20)29(36)24-13-31-18-32-25(24)10-19-9-21(27(35)11-19)7-8-40(30,37)38;26-35(31,32)33-14-20-9-19(11-23(20)29)10-22-21(13-27-16-28-22)25(30)24-12-18(15-34-24)8-4-7-17-5-2-1-3-6-17;22-32(28,29)30-11-16-5-14(7-19(16)26)6-18-17(9-23-13-24-18)21(27)20-8-15(12-31-20)10-25-3-1-2-4-25;1-18(2,25)11-4-15(29-8-11)16(24)13-6-20-9-21-17(13)22-12-3-10(14(23)5-12)7-28-30(19,26)27/h3-6,12-13,16-19,21,27,35H,7-11,14-15H2,1-2H3,(H2,30,37,38);1-3,5-6,12-13,15-16,19-20,23,29H,4,7-11,14H2,(H2,26,31,32);1-2,8-9,12-14,16,19,26H,3-7,10-11H2,(H2,22,28,29);4,6,8-10,12,14,23,25H,3,5,7H2,1-2H3,(H2,19,26,27)(H,20,21,22)/t19-,21-,27-;19-,20+,23-;14-,16+,19-;10-,12-,14+/m0001/s1
• InChIKey: KDFADGBPNYEXBE-YBJCDWJNSA-N
• XLogP: 8.59
• TPSA: 564.32 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 36
• Rotatable Bonds: 39
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2032.56
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S)-4-[[5-[4-(2,5-dihydropyrrol-1-ylmethyl)thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate;2-[(1R,2S,4S)-4-[[5-[4-[[3-[(dimethylamino)methyl]indol-1-yl]methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]ethanesulfonamide;[(1R,2S,4R)-2-hydroxy-4-[[5-[4-(2-hydroxypropan-2-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2S,4S)-2-hydroxy-4-[[5-[4-(3-phenylpropyl)thiophene-2-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate?

The IUPAC name of [(1R,2S,4S)-4-[[5-[4-(2,5-dihydropyrrol-1-ylmethyl)thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate;2-[(1R,2S,4S)-4-[[5-[4-[[3-[(dimethylamino)methyl]indol-1-yl]methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]ethanesulfonamide;[(1R,2S,4R)-2-hydroxy-4-[[5-[4-(2-hydroxypropan-2-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2S,4S)-2-hydroxy-4-[[5-[4-(3-phenylpropyl)thiophene-2-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate (CID 159100410) is [(1R,2S,4S)-4-[[5-[4-(2,5-dihydropyrrol-1-ylmethyl)thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate;2-[(1R,2S,4S)-4-[[5-[4-[[3-[(dimethylamino)methyl]indol-1-yl]methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]ethanesulfonamide;[(1R,2S,4R)-2-hydroxy-4-[[5-[4-(2-hydroxypropan-2-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2S,4S)-2-hydroxy-4-[[5-[4-(3-phenylpropyl)thiophene-2-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate.

What is the SMILES notation for [(1R,2S,4S)-4-[[5-[4-(2,5-dihydropyrrol-1-ylmethyl)thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate;2-[(1R,2S,4S)-4-[[5-[4-[[3-[(dimethylamino)methyl]indol-1-yl]methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]ethanesulfonamide;[(1R,2S,4R)-2-hydroxy-4-[[5-[4-(2-hydroxypropan-2-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2S,4S)-2-hydroxy-4-[[5-[4-(3-phenylpropyl)thiophene-2-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate?

The canonical SMILES for [(1R,2S,4S)-4-[[5-[4-(2,5-dihydropyrrol-1-ylmethyl)thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate;2-[(1R,2S,4S)-4-[[5-[4-[[3-[(dimethylamino)methyl]indol-1-yl]methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]ethanesulfonamide;[(1R,2S,4R)-2-hydroxy-4-[[5-[4-(2-hydroxypropan-2-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2S,4S)-2-hydroxy-4-[[5-[4-(3-phenylpropyl)thiophene-2-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate is CC(C)(O)c1csc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)c1.CN(C)Cc1cn(Cc2csc(C(=O)c3cncnc3C[C@@H]3C[C@H](CCS(N)(=O)=O)[C@@H](O)C3)c2)c2ccccc12.NS(=O)(=O)OC[C@H]1C[C@@H](Cc2ncncc2C(=O)c2cc(CCCc3ccccc3)cs2)C[C@@H]1O.NS(=O)(=O)OC[C@H]1C[C@@H](Cc2ncncc2C(=O)c2cc(CN3CC=CC3)cs2)C[C@@H]1O.

What is the InChIKey of [(1R,2S,4S)-4-[[5-[4-(2,5-dihydropyrrol-1-ylmethyl)thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate;2-[(1R,2S,4S)-4-[[5-[4-[[3-[(dimethylamino)methyl]indol-1-yl]methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]ethanesulfonamide;[(1R,2S,4R)-2-hydroxy-4-[[5-[4-(2-hydroxypropan-2-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2S,4S)-2-hydroxy-4-[[5-[4-(3-phenylpropyl)thiophene-2-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate?

The InChIKey is KDFADGBPNYEXBE-YBJCDWJNSA-N. The full InChI is InChI=1S/C29H35N5O4S2.C25H29N3O5S2.C21H26N4O5S2.C18H24N4O6S2/c1-33(2)15-22-16-34(26-6-4-3-5-23(22)26)14-20-12-28(39-17-20)29(36)24-13-31-18-32-25(24)10-19-9-21(27(35)11-19)7-8-40(30,37)38;26-35(31,32)33-14-20-9-19(11-23(20)29)10-22-21(13-27-16-28-22)25(30)24-12-18(15-34-24)8-4-7-17-5-2-1-3-6-17;22-32(28,29)30-11-16-5-14(7-19(16)26)6-18-17(9-23-13-24-18)21(27)20-8-15(12-31-20)10-25-3-1-2-4-25;1-18(2,25)11-4-15(29-8-11)16(24)13-6-20-9-21-17(13)22-12-3-10(14(23)5-12)7-28-30(19,26)27/h3-6,12-13,16-19,21,27,35H,7-11,14-15H2,1-2H3,(H2,30,37,38);1-3,5-6,12-13,15-16,19-20,23,29H,4,7-11,14H2,(H2,26,31,32);1-2,8-9,12-14,16,19,26H,3-7,10-11H2,(H2,22,28,29);4,6,8-10,12,14,23,25H,3,5,7H2,1-2H3,(H2,19,26,27)(H,20,21,22)/t19-,21-,27-;19-,20+,23-;14-,16+,19-;10-,12-,14+/m0001/s1.

What are the key properties of [(1R,2S,4S)-4-[[5-[4-(2,5-dihydropyrrol-1-ylmethyl)thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate;2-[(1R,2S,4S)-4-[[5-[4-[[3-[(dimethylamino)methyl]indol-1-yl]methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]ethanesulfonamide;[(1R,2S,4R)-2-hydroxy-4-[[5-[4-(2-hydroxypropan-2-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2S,4S)-2-hydroxy-4-[[5-[4-(3-phenylpropyl)thiophene-2-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate?

[(1R,2S,4S)-4-[[5-[4-(2,5-dihydropyrrol-1-ylmethyl)thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate;2-[(1R,2S,4S)-4-[[5-[4-[[3-[(dimethylamino)methyl]indol-1-yl]methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]ethanesulfonamide;[(1R,2S,4R)-2-hydroxy-4-[[5-[4-(2-hydroxypropan-2-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2S,4S)-2-hydroxy-4-[[5-[4-(3-phenylpropyl)thiophene-2-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate has a molecular weight of 2032.56 g/mol, XLogP of 8.59, 39 rotatable bonds, 10 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,4S)-4-[[5-[4-(2,5-dihydropyrrol-1-ylmethyl)thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate;2-[(1R,2S,4S)-4-[[5-[4-[[3-[(dimethylamino)methyl]indol-1-yl]methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]ethanesulfonamide;[(1R,2S,4R)-2-hydroxy-4-[[5-[4-(2-hydroxypropan-2-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2S,4S)-2-hydroxy-4-[[5-[4-(3-phenylpropyl)thiophene-2-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate is sourced from PubChem (CID 159100410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).