[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[5-[1-(2-methylpropyl)indole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

C23H29N5O6S — CID 163454793

About [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[5-[1-(2-methylpropyl)indole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[5-[1-(2-methylpropyl)indole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (PubChem CID 163454793) has the molecular formula C23H29N5O6S and a molecular weight of 503.58 g/mol. Its IUPAC name is [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[5-[1-(2-methylpropyl)indole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.

Molecular Properties

• Compound Name: [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[5-[1-(2-methylpropyl)indole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
• PubChem CID: 163454793
• Molecular Formula: C23H29N5O6S
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.18
• IUPAC Name: [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[5-[1-(2-methylpropyl)indole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
• SMILES: CC(C)Cn1cc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ccccc21
• InChI: InChI=1S/C23H29N5O6S/c1-13(2)9-28-10-17(15-5-3-4-6-19(15)28)21(30)16-8-25-12-26-23(16)27-18-7-14(20(29)22(18)31)11-34-35(24,32)33/h3-6,8,10,12-14,18,20,22,29,31H,7,9,11H2,1-2H3,(H2,24,32,33)(H,25,26,27)/t14-,18-,20-,22+/m1/s1
• InChIKey: BJNHLYUSQYJVEL-YFCKSIHTSA-N
• XLogP: 1.06
• TPSA: 169.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.58
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[5-[1-(2-methylpropyl)indole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?

The IUPAC name of [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[5-[1-(2-methylpropyl)indole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (CID 163454793) is [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[5-[1-(2-methylpropyl)indole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.

What is the SMILES notation for [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[5-[1-(2-methylpropyl)indole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?

The canonical SMILES for [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[5-[1-(2-methylpropyl)indole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is CC(C)Cn1cc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ccccc21.

What is the InChIKey of [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[5-[1-(2-methylpropyl)indole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?

The InChIKey is BJNHLYUSQYJVEL-YFCKSIHTSA-N. The full InChI is InChI=1S/C23H29N5O6S/c1-13(2)9-28-10-17(15-5-3-4-6-19(15)28)21(30)16-8-25-12-26-23(16)27-18-7-14(20(29)22(18)31)11-34-35(24,32)33/h3-6,8,10,12-14,18,20,22,29,31H,7,9,11H2,1-2H3,(H2,24,32,33)(H,25,26,27)/t14-,18-,20-,22+/m1/s1.

What are the key properties of [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[5-[1-(2-methylpropyl)indole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?

[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[5-[1-(2-methylpropyl)indole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate has a molecular weight of 503.58 g/mol, XLogP of 1.06, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[5-[1-(2-methylpropyl)indole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is sourced from PubChem (CID 163454793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).