(2S,3S)-N-[[(3aR,4R,6S,6aS)-6-[2-[6-(benzylamino)purin-9-yl]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl]-2-amino-N-hydroxy-3-methylpentanamide

C28H39N7O5 — CID 101136563

IUPAC(2S,3S)-N-[[(3aR,4R,6S,6aS)-6-[2-[6-(benzylamino)purin-9-yl]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl]-2-amino-N-hydroxy-3-methylpentanamide
SMILESCC[C@H](C)[C@H](N)C(=O)N(O)C[C@H]1O[C@@H](CCn2cnc3c(NCc4ccccc4)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C28H39N7O5/c1-5-17(2)21(29)27(36)35(37)14-20-24-23(39-28(3,4)40-24)19(38-20)11-12-34-16-33-22-25(31-15-32-26(22)34)30-13-18-9-7-6-8-10-18/h6-10,15-17,19-21,23-24,37H,5,11-14,29H2,1-4H3,(H,30,31,32)/t17-,19-,20+,21-,23-,24+/m0/s1
InChIKeyGZTWDEADDGVICO-LRDXEOCUSA-N
MW553.66 g/mol
LogP2.71
Rot. Bonds11

About (2S,3S)-N-[[(3aR,4R,6S,6aS)-6-[2-[6-(benzylamino)purin-9-yl]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl]-2-amino-N-hydroxy-3-methylpentanamide

(2S,3S)-N-[[(3aR,4R,6S,6aS)-6-[2-[6-(benzylamino)purin-9-yl]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl]-2-amino-N-hydroxy-3-methylpentanamide (PubChem CID 101136563) has the molecular formula C28H39N7O5 and a molecular weight of 553.66 g/mol. Its IUPAC name is (2S,3S)-N-[[(3aR,4R,6S,6aS)-6-[2-[6-(benzylamino)purin-9-yl]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl]-2-amino-N-hydroxy-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3S)-N-[[(3aR,4R,6S,6aS)-6-[2-[6-(benzylamino)purin-9-yl]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl]-2-amino-N-hydroxy-3-methylpentanamide
PubChem CID101136563
Molecular FormulaC28H39N7O5
Molecular Weight553.66 g/mol
Exact Mass553.30
IUPAC Name(2S,3S)-N-[[(3aR,4R,6S,6aS)-6-[2-[6-(benzylamino)purin-9-yl]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl]-2-amino-N-hydroxy-3-methylpentanamide
SMILESCC[C@H](C)[C@H](N)C(=O)N(O)C[C@H]1O[C@@H](CCn2cnc3c(NCc4ccccc4)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C28H39N7O5/c1-5-17(2)21(29)27(36)35(37)14-20-24-23(39-28(3,4)40-24)19(38-20)11-12-34-16-33-22-25(31-15-32-26(22)34)30-13-18-9-7-6-8-10-18/h6-10,15-17,19-21,23-24,37H,5,11-14,29H2,1-4H3,(H,30,31,32)/t17-,19-,20+,21-,23-,24+/m0/s1
InChIKeyGZTWDEADDGVICO-LRDXEOCUSA-N
XLogP2.71
TPSA149.88 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.66
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S,3S)-N-[[(3aR,4R,6S,6aS)-6-[2-[6-(benzylamino)purin-9-yl]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl]-2-amino-N-hydroxy-3-methylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[[(3aR,4R,6S,6aS)-6-[2-[6-(benzylamino)purin-9-yl]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl]-2-amino-N-hydroxy-3-methylpentanamide?
The IUPAC name of (2S,3S)-N-[[(3aR,4R,6S,6aS)-6-[2-[6-(benzylamino)purin-9-yl]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl]-2-amino-N-hydroxy-3-methylpentanamide (CID 101136563) is (2S,3S)-N-[[(3aR,4R,6S,6aS)-6-[2-[6-(benzylamino)purin-9-yl]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl]-2-amino-N-hydroxy-3-methylpentanamide.
What is the SMILES notation for (2S,3S)-N-[[(3aR,4R,6S,6aS)-6-[2-[6-(benzylamino)purin-9-yl]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl]-2-amino-N-hydroxy-3-methylpentanamide?
The canonical SMILES for (2S,3S)-N-[[(3aR,4R,6S,6aS)-6-[2-[6-(benzylamino)purin-9-yl]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl]-2-amino-N-hydroxy-3-methylpentanamide is CC[C@H](C)[C@H](N)C(=O)N(O)C[C@H]1O[C@@H](CCn2cnc3c(NCc4ccccc4)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of (2S,3S)-N-[[(3aR,4R,6S,6aS)-6-[2-[6-(benzylamino)purin-9-yl]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl]-2-amino-N-hydroxy-3-methylpentanamide?
The InChIKey is GZTWDEADDGVICO-LRDXEOCUSA-N. The full InChI is InChI=1S/C28H39N7O5/c1-5-17(2)21(29)27(36)35(37)14-20-24-23(39-28(3,4)40-24)19(38-20)11-12-34-16-33-22-25(31-15-32-26(22)34)30-13-18-9-7-6-8-10-18/h6-10,15-17,19-21,23-24,37H,5,11-14,29H2,1-4H3,(H,30,31,32)/t17-,19-,20+,21-,23-,24+/m0/s1.
What are the key properties of (2S,3S)-N-[[(3aR,4R,6S,6aS)-6-[2-[6-(benzylamino)purin-9-yl]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl]-2-amino-N-hydroxy-3-methylpentanamide?
(2S,3S)-N-[[(3aR,4R,6S,6aS)-6-[2-[6-(benzylamino)purin-9-yl]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl]-2-amino-N-hydroxy-3-methylpentanamide has a molecular weight of 553.66 g/mol, XLogP of 2.71, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[[(3aR,4R,6S,6aS)-6-[2-[6-(benzylamino)purin-9-yl]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl]-2-amino-N-hydroxy-3-methylpentanamide is sourced from PubChem (CID 101136563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).