N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]-6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide

C63H72F2N16O7 — CID 59419007

About N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]-6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide

N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]-6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide (PubChem CID 59419007) has the molecular formula C63H72F2N16O7 and a molecular weight of 1203.37 g/mol. Its IUPAC name is N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]-6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide.

Molecular Properties

• Compound Name: N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]-6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
• PubChem CID: 59419007
• Molecular Formula: C63H72F2N16O7
• Molecular Weight: 1203.37 g/mol
• Exact Mass: 1202.57
• IUPAC Name: N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]-6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
• SMILES: CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccc(F)cc4)nc(N4CC[C@@H](NC(=O)N[C@@H]5CCN(c6nc(NCC(c7ccccc7)c7ccc(F)cc7)c7ncn([C@@H]8C[C@H](NC(=O)CC)[C@@H](O)[C@H]8O)c7n6)C5)C4)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C63H72F2N16O7/c1-3-49(82)72-45-27-47(55(86)53(45)84)80-33-68-51-57(66-29-43(35-11-7-5-8-12-35)37-15-19-39(64)20-16-37)74-61(76-59(51)80)78-25-23-41(31-78)70-63(88)71-42-24-26-79(32-42)62-75-58(67-30-44(36-13-9-6-10-14-36)38-17-21-40(65)22-18-38)52-60(77-62)81(34-69-52)48-28-46(54(85)56(48)87)73-50(83)4-2/h5-22,33-34,41-48,53-56,84-87H,3-4,23-32H2,1-2H3,(H,72,82)(H,73,83)(H,66,74,76)(H,67,75,77)(H2,70,71,88)/t41-,42-,43?,44?,45+,46+,47-,48-,53-,54-,55+,56+/m1/s1
• InChIKey: CVSKCAQWZIKIJH-QSJMCWSMSA-N
• XLogP: 5.01
• TPSA: 297.99 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 20
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1203.37
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]-6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?

The IUPAC name of N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]-6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide (CID 59419007) is N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]-6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide.

What is the SMILES notation for N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]-6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?

The canonical SMILES for N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]-6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide is CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccc(F)cc4)nc(N4CC[C@@H](NC(=O)N[C@@H]5CCN(c6nc(NCC(c7ccccc7)c7ccc(F)cc7)c7ncn([C@@H]8C[C@H](NC(=O)CC)[C@@H](O)[C@H]8O)c7n6)C5)C4)nc32)[C@H](O)[C@@H]1O.

What is the InChIKey of N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]-6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?

The InChIKey is CVSKCAQWZIKIJH-QSJMCWSMSA-N. The full InChI is InChI=1S/C63H72F2N16O7/c1-3-49(82)72-45-27-47(55(86)53(45)84)80-33-68-51-57(66-29-43(35-11-7-5-8-12-35)37-15-19-39(64)20-16-37)74-61(76-59(51)80)78-25-23-41(31-78)70-63(88)71-42-24-26-79(32-42)62-75-58(67-30-44(36-13-9-6-10-14-36)38-17-21-40(65)22-18-38)52-60(77-62)81(34-69-52)48-28-46(54(85)56(48)87)73-50(83)4-2/h5-22,33-34,41-48,53-56,84-87H,3-4,23-32H2,1-2H3,(H,72,82)(H,73,83)(H,66,74,76)(H,67,75,77)(H2,70,71,88)/t41-,42-,43?,44?,45+,46+,47-,48-,53-,54-,55+,56+/m1/s1.

What are the key properties of N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]-6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?

N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]-6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide has a molecular weight of 1203.37 g/mol, XLogP of 5.01, 20 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]-6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide is sourced from PubChem (CID 59419007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).