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

C54H65N17O7 — CID 25059377

IUPACN-[(1S,2R,3S,4R)-4-[2-[(3R)-3-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-2-[(3R)-3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-6-yl]amino]pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
SMILESCCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CC[C@@H](Nc5nc(N6CC[C@@H](NC(=O)Nc7cccnc7)C6)nc6c5ncn6[C@@H]5C[C@H](NC(=O)CC)[C@@H](O)[C@H]5O)C4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C54H65N17O7/c1-3-40(72)62-36-22-38(46(76)44(36)74)70-28-57-42-48(56-25-35(30-12-7-5-8-13-30)31-14-9-6-10-15-31)64-52(66-50(42)70)68-20-17-33(26-68)59-49-43-51(71(29-58-43)39-23-37(45(75)47(39)77)63-41(73)4-2)67-53(65-49)69-21-18-34(27-69)61-54(78)60-32-16-11-19-55-24-32/h5-16,19,24,28-29,33-39,44-47,74-77H,3-4,17-18,20-23,25-27H2,1-2H3,(H,62,72)(H,63,73)(H,56,64,66)(H,59,65,67)(H2,60,61,78)/t33-,34-,36+,37+,38-,39-,44-,45-,46+,47+/m1/s1
InChIKeyKHKFQLGDUJVTDX-XFYQJDKPSA-N
MW1064.23 g/mol
LogP2.82
Rot. Bonds17

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

N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-2-[(3R)-3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-6-yl]amino]pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide (PubChem CID 25059377) has the molecular formula C54H65N17O7 and a molecular weight of 1064.23 g/mol. Its IUPAC name is N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-2-[(3R)-3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-6-yl]amino]pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide.

Molecular Properties

Compound NameN-[(1S,2R,3S,4R)-4-[2-[(3R)-3-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-2-[(3R)-3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-6-yl]amino]pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
PubChem CID25059377
Molecular FormulaC54H65N17O7
Molecular Weight1064.23 g/mol
Exact Mass1063.53
IUPAC NameN-[(1S,2R,3S,4R)-4-[2-[(3R)-3-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-2-[(3R)-3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-6-yl]amino]pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
SMILESCCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CC[C@@H](Nc5nc(N6CC[C@@H](NC(=O)Nc7cccnc7)C6)nc6c5ncn6[C@@H]5C[C@H](NC(=O)CC)[C@@H](O)[C@H]5O)C4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C54H65N17O7/c1-3-40(72)62-36-22-38(46(76)44(36)74)70-28-57-42-48(56-25-35(30-12-7-5-8-13-30)31-14-9-6-10-15-31)64-52(66-50(42)70)68-20-17-33(26-68)59-49-43-51(71(29-58-43)39-23-37(45(75)47(39)77)63-41(73)4-2)67-53(65-49)69-21-18-34(27-69)61-54(78)60-32-16-11-19-55-24-32/h5-16,19,24,28-29,33-39,44-47,74-77H,3-4,17-18,20-23,25-27H2,1-2H3,(H,62,72)(H,63,73)(H,56,64,66)(H,59,65,67)(H2,60,61,78)/t33-,34-,36+,37+,38-,39-,44-,45-,46+,47+/m1/s1
InChIKeyKHKFQLGDUJVTDX-XFYQJDKPSA-N
XLogP2.82
TPSA310.88 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds17
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001064.23
LogP ≤ 52.82
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

Analyze N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-2-[(3R)-3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-6-yl]amino]pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)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-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-2-[(3R)-3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-6-yl]amino]pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?
The IUPAC name of N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-2-[(3R)-3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-6-yl]amino]pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide (CID 25059377) is N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-2-[(3R)-3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-6-yl]amino]pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide.
What is the SMILES notation for N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-2-[(3R)-3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-6-yl]amino]pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?
The canonical SMILES for N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-2-[(3R)-3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-6-yl]amino]pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide is CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CC[C@@H](Nc5nc(N6CC[C@@H](NC(=O)Nc7cccnc7)C6)nc6c5ncn6[C@@H]5C[C@H](NC(=O)CC)[C@@H](O)[C@H]5O)C4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-2-[(3R)-3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-6-yl]amino]pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?
The InChIKey is KHKFQLGDUJVTDX-XFYQJDKPSA-N. The full InChI is InChI=1S/C54H65N17O7/c1-3-40(72)62-36-22-38(46(76)44(36)74)70-28-57-42-48(56-25-35(30-12-7-5-8-13-30)31-14-9-6-10-15-31)64-52(66-50(42)70)68-20-17-33(26-68)59-49-43-51(71(29-58-43)39-23-37(45(75)47(39)77)63-41(73)4-2)67-53(65-49)69-21-18-34(27-69)61-54(78)60-32-16-11-19-55-24-32/h5-16,19,24,28-29,33-39,44-47,74-77H,3-4,17-18,20-23,25-27H2,1-2H3,(H,62,72)(H,63,73)(H,56,64,66)(H,59,65,67)(H2,60,61,78)/t33-,34-,36+,37+,38-,39-,44-,45-,46+,47+/m1/s1.
What are the key properties of N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-2-[(3R)-3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-6-yl]amino]pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?
N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-2-[(3R)-3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-6-yl]amino]pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide has a molecular weight of 1064.23 g/mol, XLogP of 2.82, 17 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-2-[(3R)-3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-6-yl]amino]pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide is sourced from PubChem (CID 25059377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).