N-[(3aS,4S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-[[(3-methylbenzoyl)amino]methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide

C29H36N8O5 — CID 166934194

IUPACN-[(3aS,4S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-[[(3-methylbenzoyl)amino]methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide
SMILESCc1cccc(C(=O)NC[C@@H]2N=C(N)N3C[C@H](NC(=O)c4cccc5c4OCCC5(C)C)C(O)(O)[C@@]34NC(N)=N[C@@H]24)c1
InChIInChI=1S/C29H36N8O5/c1-15-6-4-7-16(12-15)23(38)32-13-19-22-28(36-25(30)35-22)29(40,41)20(14-37(28)26(31)33-19)34-24(39)17-8-5-9-18-21(17)42-11-10-27(18,2)3/h4-9,12,19-20,22,40-41H,10-11,13-14H2,1-3H3,(H2,31,33)(H,32,38)(H,34,39)(H3,30,35,36)/t19-,20-,22-,28-/m0/s1
InChIKeyZDLCUWVXACBTPK-RKXKWBSNSA-N
MW576.66 g/mol
LogP-0.74
Rot. Bonds5

About N-[(3aS,4S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-[[(3-methylbenzoyl)amino]methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide

N-[(3aS,4S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-[[(3-methylbenzoyl)amino]methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide (PubChem CID 166934194) has the molecular formula C29H36N8O5 and a molecular weight of 576.66 g/mol. Its IUPAC name is N-[(3aS,4S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-[[(3-methylbenzoyl)amino]methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide.

Molecular Properties

Compound NameN-[(3aS,4S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-[[(3-methylbenzoyl)amino]methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide
PubChem CID166934194
Molecular FormulaC29H36N8O5
Molecular Weight576.66 g/mol
Exact Mass576.28
IUPAC NameN-[(3aS,4S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-[[(3-methylbenzoyl)amino]methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide
SMILESCc1cccc(C(=O)NC[C@@H]2N=C(N)N3C[C@H](NC(=O)c4cccc5c4OCCC5(C)C)C(O)(O)[C@@]34NC(N)=N[C@@H]24)c1
InChIInChI=1S/C29H36N8O5/c1-15-6-4-7-16(12-15)23(38)32-13-19-22-28(36-25(30)35-22)29(40,41)20(14-37(28)26(31)33-19)34-24(39)17-8-5-9-18-21(17)42-11-10-27(18,2)3/h4-9,12,19-20,22,40-41H,10-11,13-14H2,1-3H3,(H2,31,33)(H,32,38)(H,34,39)(H3,30,35,36)/t19-,20-,22-,28-/m0/s1
InChIKeyZDLCUWVXACBTPK-RKXKWBSNSA-N
XLogP-0.74
TPSA199.92 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500576.66
LogP ≤ 5-0.74
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[(3aS,4S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-[[(3-methylbenzoyl)amino]methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide with MolForge

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Related Compounds

N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[[(3-fluorobenzoyl)amino]methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide
CID 166934229
N-[2,6-diamino-10,10-dihydroxy-4-[[[4-(trifluoromethyl)benzoyl]amino]methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide
CID 166934225
N-[[2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]pyridazine-3-carboxamide
CID 166934326
N-[(4S,10aR)-2,6-diamino-4-(aminomethyl)-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide
CID 166934243
N-[[(4S)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]-4-methylpyrimidine-2-carboxamide
CID 162694078
N-[[(3aS,9S)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]-6-methoxypyridine-2-carboxamide
CID 166934294
N-[[(3aS,4S,9S,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 166934204
N-[[(3aS,4S,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]-6-propoxypyridazine-3-carboxamide
CID 163765702
N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxoimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide
CID 146531271
N-[[(3aS,4S,10aS)-2,6-diamino-10,10-dihydroxy-9-(spiro[2,3-dihydrochromene-4,1'-cyclopropane]-8-carbonylamino)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]-6-methylpyridazine-3-carboxamide
CID 163639760
N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxo-3-propan-2-ylimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide
CID 146530622
N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxo-3-propylimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide
CID 153469486

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,4S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-[[(3-methylbenzoyl)amino]methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide?
The IUPAC name of N-[(3aS,4S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-[[(3-methylbenzoyl)amino]methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide (CID 166934194) is N-[(3aS,4S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-[[(3-methylbenzoyl)amino]methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide.
What is the SMILES notation for N-[(3aS,4S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-[[(3-methylbenzoyl)amino]methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide?
The canonical SMILES for N-[(3aS,4S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-[[(3-methylbenzoyl)amino]methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide is Cc1cccc(C(=O)NC[C@@H]2N=C(N)N3C[C@H](NC(=O)c4cccc5c4OCCC5(C)C)C(O)(O)[C@@]34NC(N)=N[C@@H]24)c1.
What is the InChIKey of N-[(3aS,4S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-[[(3-methylbenzoyl)amino]methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide?
The InChIKey is ZDLCUWVXACBTPK-RKXKWBSNSA-N. The full InChI is InChI=1S/C29H36N8O5/c1-15-6-4-7-16(12-15)23(38)32-13-19-22-28(36-25(30)35-22)29(40,41)20(14-37(28)26(31)33-19)34-24(39)17-8-5-9-18-21(17)42-11-10-27(18,2)3/h4-9,12,19-20,22,40-41H,10-11,13-14H2,1-3H3,(H2,31,33)(H,32,38)(H,34,39)(H3,30,35,36)/t19-,20-,22-,28-/m0/s1.
What are the key properties of N-[(3aS,4S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-[[(3-methylbenzoyl)amino]methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide?
N-[(3aS,4S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-[[(3-methylbenzoyl)amino]methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide has a molecular weight of 576.66 g/mol, XLogP of -0.74, 5 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,4S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-[[(3-methylbenzoyl)amino]methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide is sourced from PubChem (CID 166934194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).