tert-butyl (2R)-5-[[(1S,2S,3R,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclopentyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

C25H39N7O7 — CID 110145508

IUPACtert-butyl (2R)-5-[[(1S,2S,3R,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclopentyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
SMILESCNc1ncnc2c1ncn2[C@@H]1C[C@H](NC(=O)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)[C@H](O)[C@@H]1O
InChIInChI=1S/C25H39N7O7/c1-24(2,3)38-22(36)13(31-23(37)39-25(4,5)6)8-9-16(33)30-14-10-15(19(35)18(14)34)32-12-29-17-20(26-7)27-11-28-21(17)32/h11-15,18-19,34-35H,8-10H2,1-7H3,(H,30,33)(H,31,37)(H,26,27,28)/t13-,14+,15-,18+,19-/m1/s1
InChIKeyUONLDYFMKKDNMD-WCVDCBDPSA-N
MW549.63 g/mol
LogP1.03
Rot. Bonds8

About tert-butyl (2R)-5-[[(1S,2S,3R,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclopentyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

tert-butyl (2R)-5-[[(1S,2S,3R,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclopentyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (PubChem CID 110145508) has the molecular formula C25H39N7O7 and a molecular weight of 549.63 g/mol. Its IUPAC name is tert-butyl (2R)-5-[[(1S,2S,3R,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclopentyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl (2R)-5-[[(1S,2S,3R,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclopentyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
PubChem CID110145508
Molecular FormulaC25H39N7O7
Molecular Weight549.63 g/mol
Exact Mass549.29
IUPAC Nametert-butyl (2R)-5-[[(1S,2S,3R,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclopentyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
SMILESCNc1ncnc2c1ncn2[C@@H]1C[C@H](NC(=O)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)[C@H](O)[C@@H]1O
InChIInChI=1S/C25H39N7O7/c1-24(2,3)38-22(36)13(31-23(37)39-25(4,5)6)8-9-16(33)30-14-10-15(19(35)18(14)34)32-12-29-17-20(26-7)27-11-28-21(17)32/h11-15,18-19,34-35H,8-10H2,1-7H3,(H,30,33)(H,31,37)(H,26,27,28)/t13-,14+,15-,18+,19-/m1/s1
InChIKeyUONLDYFMKKDNMD-WCVDCBDPSA-N
XLogP1.03
TPSA189.82 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.63
LogP ≤ 51.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze tert-butyl (2R)-5-[[(1S,2S,3R,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclopentyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate with MolForge

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Related Compounds

5-[[(1R,2S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclohexyl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 110154379
tert-butyl N-[1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]piperidin-4-yl]carbamate;2,2,2-trifluoroacetic acid
CID 66631021
N-[(1S,2R,3S,4R)-4-[6-[4-[2-[4-[2-(2-aminoethylamino)-2-oxoethyl]anilino]-2-oxoethyl]anilino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 25264704
5-[[(1R,2S,3R,4S)-2,3-dihydroxy-4-[6-(methylamino)purin-7-yl]cyclopentyl]amino]-5-oxopentanoic acid
CID 110135230
tert-butyl N-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamate;hydrochloride
CID 66629816
4-(3-aminopropoxy)-N-[(1R,2S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclohexyl]benzamide
CID 110135216
N-[(1R,2R,3R,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclohexyl]-4-methoxybenzamide
CID 110158013
N-[(1S,2R,3S,4R)-4-(2,6-dichloropurin-9-yl)-2,3-dihydroxycyclopentyl]propanamide
CID 86622629
N-[(1S,2R,3S)-4-[2-chloro-6-(3,3-diphenylpropylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 24771084
N-[(1S,2R,3S,4R)-4-[2-chloro-6-[2-(4-sulfamoylphenyl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 24898400
tert-butyl (2S)-4-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 172719203
(4S)-1-benzyl-4-[[9-[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]purin-6-yl]amino]pyrrolidin-2-one;tert-butyl (3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 162124623

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-5-[[(1S,2S,3R,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclopentyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The IUPAC name of tert-butyl (2R)-5-[[(1S,2S,3R,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclopentyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (CID 110145508) is tert-butyl (2R)-5-[[(1S,2S,3R,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclopentyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.
What is the SMILES notation for tert-butyl (2R)-5-[[(1S,2S,3R,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclopentyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The canonical SMILES for tert-butyl (2R)-5-[[(1S,2S,3R,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclopentyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is CNc1ncnc2c1ncn2[C@@H]1C[C@H](NC(=O)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)[C@H](O)[C@@H]1O.
What is the InChIKey of tert-butyl (2R)-5-[[(1S,2S,3R,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclopentyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The InChIKey is UONLDYFMKKDNMD-WCVDCBDPSA-N. The full InChI is InChI=1S/C25H39N7O7/c1-24(2,3)38-22(36)13(31-23(37)39-25(4,5)6)8-9-16(33)30-14-10-15(19(35)18(14)34)32-12-29-17-20(26-7)27-11-28-21(17)32/h11-15,18-19,34-35H,8-10H2,1-7H3,(H,30,33)(H,31,37)(H,26,27,28)/t13-,14+,15-,18+,19-/m1/s1.
What are the key properties of tert-butyl (2R)-5-[[(1S,2S,3R,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclopentyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
tert-butyl (2R)-5-[[(1S,2S,3R,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclopentyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate has a molecular weight of 549.63 g/mol, XLogP of 1.03, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-5-[[(1S,2S,3R,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclopentyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is sourced from PubChem (CID 110145508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).