N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(cyclohexanecarbonylamino)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

C28H40N8O5 — CID 166933924

IUPACN-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(cyclohexanecarbonylamino)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
SMILESCC1(C)CCOc2c(C(=O)N[C@H]3CN4C(N)=N[C@@H](CNC(=O)C5CCCCC5)[C@@H]5N=C(N)N[C@@]54C3(O)O)cccc21
InChIInChI=1S/C28H40N8O5/c1-26(2)11-12-41-20-16(9-6-10-17(20)26)23(38)33-19-14-36-25(30)32-18(13-31-22(37)15-7-4-3-5-8-15)21-27(36,28(19,39)40)35-24(29)34-21/h6,9-10,15,18-19,21,39-40H,3-5,7-8,11-14H2,1-2H3,(H2,30,32)(H,31,37)(H,33,38)(H3,29,34,35)/t18-,19-,21-,27-/m0/s1
InChIKeyLHMAEXSOWLTWRC-HSONYIQWSA-N
MW568.68 g/mol
LogP-0.78
Rot. Bonds5

About N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(cyclohexanecarbonylamino)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

N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(cyclohexanecarbonylamino)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 (PubChem CID 166933924) has the molecular formula C28H40N8O5 and a molecular weight of 568.68 g/mol. Its IUPAC name is N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(cyclohexanecarbonylamino)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.

Molecular Properties

Compound NameN-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(cyclohexanecarbonylamino)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
PubChem CID166933924
Molecular FormulaC28H40N8O5
Molecular Weight568.68 g/mol
Exact Mass568.31
IUPAC NameN-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(cyclohexanecarbonylamino)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
SMILESCC1(C)CCOc2c(C(=O)N[C@H]3CN4C(N)=N[C@@H](CNC(=O)C5CCCCC5)[C@@H]5N=C(N)N[C@@]54C3(O)O)cccc21
InChIInChI=1S/C28H40N8O5/c1-26(2)11-12-41-20-16(9-6-10-17(20)26)23(38)33-19-14-36-25(30)32-18(13-31-22(37)15-7-4-3-5-8-15)21-27(36,28(19,39)40)35-24(29)34-21/h6,9-10,15,18-19,21,39-40H,3-5,7-8,11-14H2,1-2H3,(H2,30,32)(H,31,37)(H,33,38)(H3,29,34,35)/t18-,19-,21-,27-/m0/s1
InChIKeyLHMAEXSOWLTWRC-HSONYIQWSA-N
XLogP-0.78
TPSA199.92 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500568.68
LogP ≤ 5-0.78
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-4-[(cyclohexanecarbonylamino)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 with MolForge

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Related Compounds

N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[[(2-chlorobenzoyl)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 166934198
N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,2-difluoropropanoylamino)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 162694126
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-[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-[(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
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-[(3aS,4S,9S,10aS)-2,6-diamino-4-[[(2-cyanobenzoyl)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 166934352
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-[[(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-[[(4S,10R,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-10-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 166933881
N-[(4S,9S)-2,6-diamino-4-[(3-cyclopentyl-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 146530882

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(cyclohexanecarbonylamino)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?
The IUPAC name of N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(cyclohexanecarbonylamino)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 166933924) is N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(cyclohexanecarbonylamino)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.
What is the SMILES notation for N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(cyclohexanecarbonylamino)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?
The canonical SMILES for N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(cyclohexanecarbonylamino)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 is CC1(C)CCOc2c(C(=O)N[C@H]3CN4C(N)=N[C@@H](CNC(=O)C5CCCCC5)[C@@H]5N=C(N)N[C@@]54C3(O)O)cccc21.
What is the InChIKey of N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(cyclohexanecarbonylamino)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?
The InChIKey is LHMAEXSOWLTWRC-HSONYIQWSA-N. The full InChI is InChI=1S/C28H40N8O5/c1-26(2)11-12-41-20-16(9-6-10-17(20)26)23(38)33-19-14-36-25(30)32-18(13-31-22(37)15-7-4-3-5-8-15)21-27(36,28(19,39)40)35-24(29)34-21/h6,9-10,15,18-19,21,39-40H,3-5,7-8,11-14H2,1-2H3,(H2,30,32)(H,31,37)(H,33,38)(H3,29,34,35)/t18-,19-,21-,27-/m0/s1.
What are the key properties of N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(cyclohexanecarbonylamino)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?
N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(cyclohexanecarbonylamino)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 has a molecular weight of 568.68 g/mol, XLogP of -0.78, 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-4-[(cyclohexanecarbonylamino)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 is sourced from PubChem (CID 166933924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).