cis-[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (1R,3S)-3-[[5-[3-[(1R)-1-[[5-(azetidin-3-yloxy)-2-methylbenzoyl]amino]ethyl]phenyl]thiophen-2-yl]methylamino]cyclopentane-1-carboxylate

C39H46N6O8S — CID 164866238

About cis-[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (1R,3S)-3-[[5-[3-[(1R)-1-[[5-(azetidin-3-yloxy)-2-methylbenzoyl]amino]ethyl]phenyl]thiophen-2-yl]methylamino]cyclopentane-1-carboxylate

cis-[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (1R,3S)-3-[[5-[3-[(1R)-1-[[5-(azetidin-3-yloxy)-2-methylbenzoyl]amino]ethyl]phenyl]thiophen-2-yl]methylamino]cyclopentane-1-carboxylate (PubChem CID 164866238) has the molecular formula C39H46N6O8S and a molecular weight of 758.90 g/mol. Its IUPAC name is cis-[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (1R,3S)-3-[[5-[3-[(1R)-1-[[5-(azetidin-3-yloxy)-2-methylbenzoyl]amino]ethyl]phenyl]thiophen-2-yl]methylamino]cyclopentane-1-carboxylate.

Molecular Properties

• Compound Name: cis-[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (1R,3S)-3-[[5-[3-[(1R)-1-[[5-(azetidin-3-yloxy)-2-methylbenzoyl]amino]ethyl]phenyl]thiophen-2-yl]methylamino]cyclopentane-1-carboxylate
• PubChem CID: 164866238
• Molecular Formula: C39H46N6O8S
• Molecular Weight: 758.90 g/mol
• Exact Mass: 758.31
• IUPAC Name: cis-[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (1R,3S)-3-[[5-[3-[(1R)-1-[[5-(azetidin-3-yloxy)-2-methylbenzoyl]amino]ethyl]phenyl]thiophen-2-yl]methylamino]cyclopentane-1-carboxylate
• SMILES: Cc1ccc(OC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CN[C@H]3CC[C@@H](C(=O)OC[C@H]4O[C@@H](n5ccc(N)nc5=O)[C@H](O)[C@@H]4O)C3)s2)c1
• InChI: InChI=1S/C39H46N6O8S/c1-21-6-9-27(52-28-17-41-18-28)16-30(21)36(48)43-22(2)23-4-3-5-24(14-23)32-11-10-29(54-32)19-42-26-8-7-25(15-26)38(49)51-20-31-34(46)35(47)37(53-31)45-13-12-33(40)44-39(45)50/h3-6,9-14,16,22,25-26,28,31,34-35,37,41-42,46-47H,7-8,15,17-20H2,1-2H3,(H,43,48)(H2,40,44,50)/t22-,25-,26+,31-,34-,35-,37-/m1/s1
• InChIKey: ROXQWAMVKLEDKV-NDANEXJWSA-N
• XLogP: 2.82
• TPSA: 199.29 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	758.90
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of cis-[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (1R,3S)-3-[[5-[3-[(1R)-1-[[5-(azetidin-3-yloxy)-2-methylbenzoyl]amino]ethyl]phenyl]thiophen-2-yl]methylamino]cyclopentane-1-carboxylate?

The IUPAC name of cis-[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (1R,3S)-3-[[5-[3-[(1R)-1-[[5-(azetidin-3-yloxy)-2-methylbenzoyl]amino]ethyl]phenyl]thiophen-2-yl]methylamino]cyclopentane-1-carboxylate (CID 164866238) is cis-[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (1R,3S)-3-[[5-[3-[(1R)-1-[[5-(azetidin-3-yloxy)-2-methylbenzoyl]amino]ethyl]phenyl]thiophen-2-yl]methylamino]cyclopentane-1-carboxylate.

What is the SMILES notation for cis-[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (1R,3S)-3-[[5-[3-[(1R)-1-[[5-(azetidin-3-yloxy)-2-methylbenzoyl]amino]ethyl]phenyl]thiophen-2-yl]methylamino]cyclopentane-1-carboxylate?

The canonical SMILES for cis-[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (1R,3S)-3-[[5-[3-[(1R)-1-[[5-(azetidin-3-yloxy)-2-methylbenzoyl]amino]ethyl]phenyl]thiophen-2-yl]methylamino]cyclopentane-1-carboxylate is Cc1ccc(OC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CN[C@H]3CC[C@@H](C(=O)OC[C@H]4O[C@@H](n5ccc(N)nc5=O)[C@H](O)[C@@H]4O)C3)s2)c1.

What is the InChIKey of cis-[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (1R,3S)-3-[[5-[3-[(1R)-1-[[5-(azetidin-3-yloxy)-2-methylbenzoyl]amino]ethyl]phenyl]thiophen-2-yl]methylamino]cyclopentane-1-carboxylate?

The InChIKey is ROXQWAMVKLEDKV-NDANEXJWSA-N. The full InChI is InChI=1S/C39H46N6O8S/c1-21-6-9-27(52-28-17-41-18-28)16-30(21)36(48)43-22(2)23-4-3-5-24(14-23)32-11-10-29(54-32)19-42-26-8-7-25(15-26)38(49)51-20-31-34(46)35(47)37(53-31)45-13-12-33(40)44-39(45)50/h3-6,9-14,16,22,25-26,28,31,34-35,37,41-42,46-47H,7-8,15,17-20H2,1-2H3,(H,43,48)(H2,40,44,50)/t22-,25-,26+,31-,34-,35-,37-/m1/s1.

What are the key properties of cis-[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (1R,3S)-3-[[5-[3-[(1R)-1-[[5-(azetidin-3-yloxy)-2-methylbenzoyl]amino]ethyl]phenyl]thiophen-2-yl]methylamino]cyclopentane-1-carboxylate?

cis-[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (1R,3S)-3-[[5-[3-[(1R)-1-[[5-(azetidin-3-yloxy)-2-methylbenzoyl]amino]ethyl]phenyl]thiophen-2-yl]methylamino]cyclopentane-1-carboxylate has a molecular weight of 758.90 g/mol, XLogP of 2.82, 13 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for cis-[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (1R,3S)-3-[[5-[3-[(1R)-1-[[5-(azetidin-3-yloxy)-2-methylbenzoyl]amino]ethyl]phenyl]thiophen-2-yl]methylamino]cyclopentane-1-carboxylate is sourced from PubChem (CID 164866238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).