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

C65H78N16O11 — CID 59418959

IUPACN-[(1S,2R,3S,4R)-4-[6-[bis(4-methoxyphenyl)methylamino]-2-[(3R)-3-[[(3R)-1-[6-[bis(4-methoxyphenyl)methylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
SMILESCCC(=O)N[C@H]1C[C@@H](n2cnc3c(NC(c4ccc(OC)cc4)c4ccc(OC)cc4)nc(N4CC[C@@H](NC(=O)N[C@@H]5CCN(c6nc(NC(c7ccc(OC)cc7)c7ccc(OC)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
InChIInChI=1S/C65H78N16O11/c1-7-49(82)70-45-29-47(57(86)55(45)84)80-33-66-53-59(72-51(35-9-17-41(89-3)18-10-35)36-11-19-42(90-4)20-12-36)74-63(76-61(53)80)78-27-25-39(31-78)68-65(88)69-40-26-28-79(32-40)64-75-60(73-52(37-13-21-43(91-5)22-14-37)38-15-23-44(92-6)24-16-38)54-62(77-64)81(34-67-54)48-30-46(56(85)58(48)87)71-50(83)8-2/h9-24,33-34,39-40,45-48,51-52,55-58,84-87H,7-8,25-32H2,1-6H3,(H,70,82)(H,71,83)(H2,68,69,88)(H,72,74,76)(H,73,75,77)/t39-,40-,45+,46+,47-,48-,55-,56-,57+,58+/m1/s1
InChIKeyAFCYPKAZOANCEE-GCHRNWTBSA-N
MW1259.44 g/mol
LogP4.68
Rot. Bonds22

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

N-[(1S,2R,3S,4R)-4-[6-[bis(4-methoxyphenyl)methylamino]-2-[(3R)-3-[[(3R)-1-[6-[bis(4-methoxyphenyl)methylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide (PubChem CID 59418959) has the molecular formula C65H78N16O11 and a molecular weight of 1259.44 g/mol. Its IUPAC name is N-[(1S,2R,3S,4R)-4-[6-[bis(4-methoxyphenyl)methylamino]-2-[(3R)-3-[[(3R)-1-[6-[bis(4-methoxyphenyl)methylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide.

Molecular Properties

Compound NameN-[(1S,2R,3S,4R)-4-[6-[bis(4-methoxyphenyl)methylamino]-2-[(3R)-3-[[(3R)-1-[6-[bis(4-methoxyphenyl)methylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
PubChem CID59418959
Molecular FormulaC65H78N16O11
Molecular Weight1259.44 g/mol
Exact Mass1258.60
IUPAC NameN-[(1S,2R,3S,4R)-4-[6-[bis(4-methoxyphenyl)methylamino]-2-[(3R)-3-[[(3R)-1-[6-[bis(4-methoxyphenyl)methylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
SMILESCCC(=O)N[C@H]1C[C@@H](n2cnc3c(NC(c4ccc(OC)cc4)c4ccc(OC)cc4)nc(N4CC[C@@H](NC(=O)N[C@@H]5CCN(c6nc(NC(c7ccc(OC)cc7)c7ccc(OC)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
InChIInChI=1S/C65H78N16O11/c1-7-49(82)70-45-29-47(57(86)55(45)84)80-33-66-53-59(72-51(35-9-17-41(89-3)18-10-35)36-11-19-42(90-4)20-12-36)74-63(76-61(53)80)78-27-25-39(31-78)68-65(88)69-40-26-28-79(32-40)64-75-60(73-52(37-13-21-43(91-5)22-14-37)38-15-23-44(92-6)24-16-38)54-62(77-64)81(34-67-54)48-30-46(56(85)58(48)87)71-50(83)8-2/h9-24,33-34,39-40,45-48,51-52,55-58,84-87H,7-8,25-32H2,1-6H3,(H,70,82)(H,71,83)(H2,68,69,88)(H,72,74,76)(H,73,75,77)/t39-,40-,45+,46+,47-,48-,55-,56-,57+,58+/m1/s1
InChIKeyAFCYPKAZOANCEE-GCHRNWTBSA-N
XLogP4.68
TPSA334.91 Ų
H-Bond Donors10
H-Bond Acceptors23
Rotatable Bonds22
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001259.44
LogP ≤ 54.68
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1023

Analyze N-[(1S,2R,3S,4R)-4-[6-[bis(4-methoxyphenyl)methylamino]-2-[(3R)-3-[[(3R)-1-[6-[bis(4-methoxyphenyl)methylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]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-[6-[bis(4-methoxyphenyl)methylamino]-2-[(3R)-3-[[(3R)-1-[6-[bis(4-methoxyphenyl)methylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?
The IUPAC name of N-[(1S,2R,3S,4R)-4-[6-[bis(4-methoxyphenyl)methylamino]-2-[(3R)-3-[[(3R)-1-[6-[bis(4-methoxyphenyl)methylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide (CID 59418959) is N-[(1S,2R,3S,4R)-4-[6-[bis(4-methoxyphenyl)methylamino]-2-[(3R)-3-[[(3R)-1-[6-[bis(4-methoxyphenyl)methylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide.
What is the SMILES notation for N-[(1S,2R,3S,4R)-4-[6-[bis(4-methoxyphenyl)methylamino]-2-[(3R)-3-[[(3R)-1-[6-[bis(4-methoxyphenyl)methylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?
The canonical SMILES for N-[(1S,2R,3S,4R)-4-[6-[bis(4-methoxyphenyl)methylamino]-2-[(3R)-3-[[(3R)-1-[6-[bis(4-methoxyphenyl)methylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide is CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NC(c4ccc(OC)cc4)c4ccc(OC)cc4)nc(N4CC[C@@H](NC(=O)N[C@@H]5CCN(c6nc(NC(c7ccc(OC)cc7)c7ccc(OC)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-[6-[bis(4-methoxyphenyl)methylamino]-2-[(3R)-3-[[(3R)-1-[6-[bis(4-methoxyphenyl)methylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?
The InChIKey is AFCYPKAZOANCEE-GCHRNWTBSA-N. The full InChI is InChI=1S/C65H78N16O11/c1-7-49(82)70-45-29-47(57(86)55(45)84)80-33-66-53-59(72-51(35-9-17-41(89-3)18-10-35)36-11-19-42(90-4)20-12-36)74-63(76-61(53)80)78-27-25-39(31-78)68-65(88)69-40-26-28-79(32-40)64-75-60(73-52(37-13-21-43(91-5)22-14-37)38-15-23-44(92-6)24-16-38)54-62(77-64)81(34-67-54)48-30-46(56(85)58(48)87)71-50(83)8-2/h9-24,33-34,39-40,45-48,51-52,55-58,84-87H,7-8,25-32H2,1-6H3,(H,70,82)(H,71,83)(H2,68,69,88)(H,72,74,76)(H,73,75,77)/t39-,40-,45+,46+,47-,48-,55-,56-,57+,58+/m1/s1.
What are the key properties of N-[(1S,2R,3S,4R)-4-[6-[bis(4-methoxyphenyl)methylamino]-2-[(3R)-3-[[(3R)-1-[6-[bis(4-methoxyphenyl)methylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?
N-[(1S,2R,3S,4R)-4-[6-[bis(4-methoxyphenyl)methylamino]-2-[(3R)-3-[[(3R)-1-[6-[bis(4-methoxyphenyl)methylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide has a molecular weight of 1259.44 g/mol, XLogP of 4.68, 22 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,3S,4R)-4-[6-[bis(4-methoxyphenyl)methylamino]-2-[(3R)-3-[[(3R)-1-[6-[bis(4-methoxyphenyl)methylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide is sourced from PubChem (CID 59418959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).