N-[(4S,10R)-2,6-diamino-4-[[(3,5-dichlorobenzoyl)amino]methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide

C28H32Cl2N8O4 — CID 163568998

IUPACN-[(4S,10R)-2,6-diamino-4-[[(3,5-dichlorobenzoyl)amino]methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide
SMILESCC1(C)CCOc2c(C(=O)NC3CN4C(N)=N[C@@H](CNC(=O)c5cc(Cl)cc(Cl)c5)C5N=C(N)NC54[C@@H]3O)cccc21
InChIInChI=1S/C28H32Cl2N8O4/c1-27(2)6-7-42-20-16(4-3-5-17(20)27)24(41)34-19-12-38-26(32)35-18(21-28(38,22(19)39)37-25(31)36-21)11-33-23(40)13-8-14(29)10-15(30)9-13/h3-5,8-10,18-19,21-22,39H,6-7,11-12H2,1-2H3,(H2,32,35)(H,33,40)(H,34,41)(H3,31,36,37)/t18-,19?,21?,22+,28?/m0/s1
InChIKeyFXQASBSLSDZGKV-ZFYBTHJKSA-N
MW615.52 g/mol
LogP0.94
Rot. Bonds5

About N-[(4S,10R)-2,6-diamino-4-[[(3,5-dichlorobenzoyl)amino]methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide

N-[(4S,10R)-2,6-diamino-4-[[(3,5-dichlorobenzoyl)amino]methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide (PubChem CID 163568998) has the molecular formula C28H32Cl2N8O4 and a molecular weight of 615.52 g/mol. Its IUPAC name is N-[(4S,10R)-2,6-diamino-4-[[(3,5-dichlorobenzoyl)amino]methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide.

Molecular Properties

Compound NameN-[(4S,10R)-2,6-diamino-4-[[(3,5-dichlorobenzoyl)amino]methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide
PubChem CID163568998
Molecular FormulaC28H32Cl2N8O4
Molecular Weight615.52 g/mol
Exact Mass614.19
IUPAC NameN-[(4S,10R)-2,6-diamino-4-[[(3,5-dichlorobenzoyl)amino]methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide
SMILESCC1(C)CCOc2c(C(=O)NC3CN4C(N)=N[C@@H](CNC(=O)c5cc(Cl)cc(Cl)c5)C5N=C(N)NC54[C@@H]3O)cccc21
InChIInChI=1S/C28H32Cl2N8O4/c1-27(2)6-7-42-20-16(4-3-5-17(20)27)24(41)34-19-12-38-26(32)35-18(21-28(38,22(19)39)37-25(31)36-21)11-33-23(40)13-8-14(29)10-15(30)9-13/h3-5,8-10,18-19,21-22,39H,6-7,11-12H2,1-2H3,(H2,32,35)(H,33,40)(H,34,41)(H3,31,36,37)/t18-,19?,21?,22+,28?/m0/s1
InChIKeyFXQASBSLSDZGKV-ZFYBTHJKSA-N
XLogP0.94
TPSA179.69 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.52
LogP ≤ 50.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze N-[(4S,10R)-2,6-diamino-4-[[(3,5-dichlorobenzoyl)amino]methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide with MolForge

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Related Compounds

N-[[(4S,10R)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]-5-methylpyridine-3-carboxamide
CID 169306664
N-[[(4S,9R,10R)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]pyridine-2-carboxamide
CID 169306465
N-[[(4S,9R,10R)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]-3-methylpyridine-2-carboxamide
CID 169306541
N-[(4S,10R)-2,6-diamino-10-hydroxy-4-[[(2-methoxyacetyl)amino]methyl]-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide
CID 166934069
N-[[(3aS,4S,10R)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-3-ium-4-yl]methyl]-5-methylpyridine-2-carboxamide
CID 169306502
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-[(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,10R,10aS)-2,6-diamino-9-[(5,5-dimethyl-7,8-dihydro-6H-naphthalene-1-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]-5-methylpyridine-2-carboxamide
CID 169306557
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-[[(4S,10R)-2,6-diamino-9-[(5,5-dimethyl-7,8-dihydro-6H-naphthalene-1-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]-6-methylpyridine-2-carboxamide
CID 169306652
N-[[(3aS,4S,10R,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-3-ium-4-yl]methyl]pyridazine-3-carboxamide
CID 169306619

Frequently Asked Questions

What is the IUPAC name of N-[(4S,10R)-2,6-diamino-4-[[(3,5-dichlorobenzoyl)amino]methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide?
The IUPAC name of N-[(4S,10R)-2,6-diamino-4-[[(3,5-dichlorobenzoyl)amino]methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide (CID 163568998) is N-[(4S,10R)-2,6-diamino-4-[[(3,5-dichlorobenzoyl)amino]methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide.
What is the SMILES notation for N-[(4S,10R)-2,6-diamino-4-[[(3,5-dichlorobenzoyl)amino]methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide?
The canonical SMILES for N-[(4S,10R)-2,6-diamino-4-[[(3,5-dichlorobenzoyl)amino]methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide is CC1(C)CCOc2c(C(=O)NC3CN4C(N)=N[C@@H](CNC(=O)c5cc(Cl)cc(Cl)c5)C5N=C(N)NC54[C@@H]3O)cccc21.
What is the InChIKey of N-[(4S,10R)-2,6-diamino-4-[[(3,5-dichlorobenzoyl)amino]methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide?
The InChIKey is FXQASBSLSDZGKV-ZFYBTHJKSA-N. The full InChI is InChI=1S/C28H32Cl2N8O4/c1-27(2)6-7-42-20-16(4-3-5-17(20)27)24(41)34-19-12-38-26(32)35-18(21-28(38,22(19)39)37-25(31)36-21)11-33-23(40)13-8-14(29)10-15(30)9-13/h3-5,8-10,18-19,21-22,39H,6-7,11-12H2,1-2H3,(H2,32,35)(H,33,40)(H,34,41)(H3,31,36,37)/t18-,19?,21?,22+,28?/m0/s1.
What are the key properties of N-[(4S,10R)-2,6-diamino-4-[[(3,5-dichlorobenzoyl)amino]methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide?
N-[(4S,10R)-2,6-diamino-4-[[(3,5-dichlorobenzoyl)amino]methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide has a molecular weight of 615.52 g/mol, XLogP of 0.94, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,10R)-2,6-diamino-4-[[(3,5-dichlorobenzoyl)amino]methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide is sourced from PubChem (CID 163568998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).