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

C65H72N14O7 — CID 59418918

IUPACN-[(1S,2R,3S,4R)-4-[2-[(3R)-3-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-[2-(9H-fluoren-9-yl)ethyl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]-6-[2-(9H-fluoren-9-yl)ethyl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
SMILESCCC(=O)N[C@H]1C[C@@H](n2cnc3c(CCC4c5ccccc5-c5ccccc54)nc(N4CC[C@@H](NC(=O)N[C@@H]5CCN(c6nc(CCC7c8ccccc8-c8ccccc87)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
InChIInChI=1S/C65H72N14O7/c1-3-53(80)70-49-29-51(59(84)57(49)82)78-33-66-55-47(23-21-45-41-17-9-5-13-37(41)38-14-6-10-18-42(38)45)72-63(74-61(55)78)76-27-25-35(31-76)68-65(86)69-36-26-28-77(32-36)64-73-48(24-22-46-43-19-11-7-15-39(43)40-16-8-12-20-44(40)46)56-62(75-64)79(34-67-56)52-30-50(58(83)60(52)85)71-54(81)4-2/h5-20,33-36,45-46,49-52,57-60,82-85H,3-4,21-32H2,1-2H3,(H,70,80)(H,71,81)(H2,68,69,86)/t35-,36-,49+,50+,51-,52-,57-,58-,59+,60+/m1/s1
InChIKeyOQYDLXUFYQTSSY-NLZHPGBNSA-N
MW1161.38 g/mol
LogP5.74
Rot. Bonds16

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-(9H-fluoren-9-yl)ethyl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]-6-[2-(9H-fluoren-9-yl)ethyl]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-(9H-fluoren-9-yl)ethyl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]-6-[2-(9H-fluoren-9-yl)ethyl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide (PubChem CID 59418918) has the molecular formula C65H72N14O7 and a molecular weight of 1161.38 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-(9H-fluoren-9-yl)ethyl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]-6-[2-(9H-fluoren-9-yl)ethyl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide.

Molecular Properties

Compound NameN-[(1S,2R,3S,4R)-4-[2-[(3R)-3-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-[2-(9H-fluoren-9-yl)ethyl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]-6-[2-(9H-fluoren-9-yl)ethyl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
PubChem CID59418918
Molecular FormulaC65H72N14O7
Molecular Weight1161.38 g/mol
Exact Mass1160.57
IUPAC NameN-[(1S,2R,3S,4R)-4-[2-[(3R)-3-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-[2-(9H-fluoren-9-yl)ethyl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]-6-[2-(9H-fluoren-9-yl)ethyl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
SMILESCCC(=O)N[C@H]1C[C@@H](n2cnc3c(CCC4c5ccccc5-c5ccccc54)nc(N4CC[C@@H](NC(=O)N[C@@H]5CCN(c6nc(CCC7c8ccccc8-c8ccccc87)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
InChIInChI=1S/C65H72N14O7/c1-3-53(80)70-49-29-51(59(84)57(49)82)78-33-66-55-47(23-21-45-41-17-9-5-13-37(41)38-14-6-10-18-42(38)45)72-63(74-61(55)78)76-27-25-35(31-76)68-65(86)69-36-26-28-77(32-36)64-73-48(24-22-46-43-19-11-7-15-39(43)40-16-8-12-20-44(40)46)56-62(75-64)79(34-67-56)52-30-50(58(83)60(52)85)71-54(81)4-2/h5-20,33-36,45-46,49-52,57-60,82-85H,3-4,21-32H2,1-2H3,(H,70,80)(H,71,81)(H2,68,69,86)/t35-,36-,49+,50+,51-,52-,57-,58-,59+,60+/m1/s1
InChIKeyOQYDLXUFYQTSSY-NLZHPGBNSA-N
XLogP5.74
TPSA273.93 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001161.38
LogP ≤ 55.74
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Analyze N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-[2-(9H-fluoren-9-yl)ethyl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]-6-[2-(9H-fluoren-9-yl)ethyl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide with MolForge

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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-(9H-fluoren-9-yl)ethyl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]-6-[2-(9H-fluoren-9-yl)ethyl]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-(9H-fluoren-9-yl)ethyl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]-6-[2-(9H-fluoren-9-yl)ethyl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide (CID 59418918) 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-(9H-fluoren-9-yl)ethyl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]-6-[2-(9H-fluoren-9-yl)ethyl]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-(9H-fluoren-9-yl)ethyl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]-6-[2-(9H-fluoren-9-yl)ethyl]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-(9H-fluoren-9-yl)ethyl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]-6-[2-(9H-fluoren-9-yl)ethyl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide is CCC(=O)N[C@H]1C[C@@H](n2cnc3c(CCC4c5ccccc5-c5ccccc54)nc(N4CC[C@@H](NC(=O)N[C@@H]5CCN(c6nc(CCC7c8ccccc8-c8ccccc87)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-(9H-fluoren-9-yl)ethyl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]-6-[2-(9H-fluoren-9-yl)ethyl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?
The InChIKey is OQYDLXUFYQTSSY-NLZHPGBNSA-N. The full InChI is InChI=1S/C65H72N14O7/c1-3-53(80)70-49-29-51(59(84)57(49)82)78-33-66-55-47(23-21-45-41-17-9-5-13-37(41)38-14-6-10-18-42(38)45)72-63(74-61(55)78)76-27-25-35(31-76)68-65(86)69-36-26-28-77(32-36)64-73-48(24-22-46-43-19-11-7-15-39(43)40-16-8-12-20-44(40)46)56-62(75-64)79(34-67-56)52-30-50(58(83)60(52)85)71-54(81)4-2/h5-20,33-36,45-46,49-52,57-60,82-85H,3-4,21-32H2,1-2H3,(H,70,80)(H,71,81)(H2,68,69,86)/t35-,36-,49+,50+,51-,52-,57-,58-,59+,60+/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-(9H-fluoren-9-yl)ethyl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]-6-[2-(9H-fluoren-9-yl)ethyl]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-(9H-fluoren-9-yl)ethyl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]-6-[2-(9H-fluoren-9-yl)ethyl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide has a molecular weight of 1161.38 g/mol, XLogP of 5.74, 16 rotatable bonds, 8 hydrogen bond donors, and 17 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-(9H-fluoren-9-yl)ethyl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]-6-[2-(9H-fluoren-9-yl)ethyl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide is sourced from PubChem (CID 59418918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).