2-[1-[2-[[(3S,3aR,6S,6aR)-3-[[4-(4-phenylphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-2-oxoethyl]cyclopentyl]acetate

C31H33N4O5- — CID 11913312

About 2-[1-[2-[[(3S,3aR,6S,6aR)-3-[[4-(4-phenylphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-2-oxoethyl]cyclopentyl]acetate

2-[1-[2-[[(3S,3aR,6S,6aR)-3-[[4-(4-phenylphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-2-oxoethyl]cyclopentyl]acetate (PubChem CID 11913312) has the molecular formula C31H33N4O5- and a molecular weight of 541.63 g/mol. Its IUPAC name is 2-[1-[2-[[(3S,3aR,6S,6aR)-3-[[4-(4-phenylphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-2-oxoethyl]cyclopentyl]acetate.

Molecular Properties

• Compound Name: 2-[1-[2-[[(3S,3aR,6S,6aR)-3-[[4-(4-phenylphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-2-oxoethyl]cyclopentyl]acetate
• PubChem CID: 11913312
• Molecular Formula: C31H33N4O5-
• Molecular Weight: 541.63 g/mol
• Exact Mass: 541.25
• IUPAC Name: 2-[1-[2-[[(3S,3aR,6S,6aR)-3-[[4-(4-phenylphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-2-oxoethyl]cyclopentyl]acetate
• SMILES: O=C([O-])CC1(CC(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3Nc2nccc(-c3ccc(-c4ccccc4)cc3)n2)CCCC1
• InChI: InChI=1S/C31H34N4O5/c36-26(16-31(17-27(37)38)13-4-5-14-31)33-24-18-39-29-25(19-40-28(24)29)35-30-32-15-12-23(34-30)22-10-8-21(9-11-22)20-6-2-1-3-7-20/h1-3,6-12,15,24-25,28-29H,4-5,13-14,16-19H2,(H,33,36)(H,37,38)(H,32,34,35)/p-1/t24-,25-,28+,29+/m0/s1
• InChIKey: VAZJFXWTOPUREE-LYWOHPCHSA-M
• XLogP: 2.96
• TPSA: 125.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.63
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[[(3S,3aR,6S,6aR)-3-[[4-(4-phenylphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-2-oxoethyl]cyclopentyl]acetate?

The IUPAC name of 2-[1-[2-[[(3S,3aR,6S,6aR)-3-[[4-(4-phenylphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-2-oxoethyl]cyclopentyl]acetate (CID 11913312) is 2-[1-[2-[[(3S,3aR,6S,6aR)-3-[[4-(4-phenylphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-2-oxoethyl]cyclopentyl]acetate.

What is the SMILES notation for 2-[1-[2-[[(3S,3aR,6S,6aR)-3-[[4-(4-phenylphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-2-oxoethyl]cyclopentyl]acetate?

The canonical SMILES for 2-[1-[2-[[(3S,3aR,6S,6aR)-3-[[4-(4-phenylphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-2-oxoethyl]cyclopentyl]acetate is O=C([O-])CC1(CC(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3Nc2nccc(-c3ccc(-c4ccccc4)cc3)n2)CCCC1.

What is the InChIKey of 2-[1-[2-[[(3S,3aR,6S,6aR)-3-[[4-(4-phenylphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-2-oxoethyl]cyclopentyl]acetate?

The InChIKey is VAZJFXWTOPUREE-LYWOHPCHSA-M. The full InChI is InChI=1S/C31H34N4O5/c36-26(16-31(17-27(37)38)13-4-5-14-31)33-24-18-39-29-25(19-40-28(24)29)35-30-32-15-12-23(34-30)22-10-8-21(9-11-22)20-6-2-1-3-7-20/h1-3,6-12,15,24-25,28-29H,4-5,13-14,16-19H2,(H,33,36)(H,37,38)(H,32,34,35)/p-1/t24-,25-,28+,29+/m0/s1.

What are the key properties of 2-[1-[2-[[(3S,3aR,6S,6aR)-3-[[4-(4-phenylphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-2-oxoethyl]cyclopentyl]acetate?

2-[1-[2-[[(3S,3aR,6S,6aR)-3-[[4-(4-phenylphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-2-oxoethyl]cyclopentyl]acetate has a molecular weight of 541.63 g/mol, XLogP of 2.96, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-[[(3S,3aR,6S,6aR)-3-[[4-(4-phenylphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-2-oxoethyl]cyclopentyl]acetate is sourced from PubChem (CID 11913312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).