(2S,3aS,7aS)-1-[2-[3-[2-(2-aminoethoxy)ethoxy]propyl]-6-[1-[[4-(4-aminophenyl)benzoyl]amino]ethyl]pyrimidin-4-yl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

C36H49N7O4 — CID 177054714

IUPAC(2S,3aS,7aS)-1-[2-[3-[2-(2-aminoethoxy)ethoxy]propyl]-6-[1-[[4-(4-aminophenyl)benzoyl]amino]ethyl]pyrimidin-4-yl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1c1cc(C(C)NC(=O)c2ccc(-c3ccc(N)cc3)cc2)nc(CCCOCCOCCN)n1
InChIInChI=1S/C36H49N7O4/c1-24(40-35(44)27-11-9-25(10-12-27)26-13-15-29(38)16-14-26)30-23-34(42-33(41-30)8-5-18-46-20-21-47-19-17-37)43-31-7-4-3-6-28(31)22-32(43)36(45)39-2/h9-16,23-24,28,31-32H,3-8,17-22,37-38H2,1-2H3,(H,39,45)(H,40,44)/t24?,28-,31-,32-/m0/s1
InChIKeyXCLNICFTEHTMBX-JATMHVTASA-N
MW643.83 g/mol
LogP4.02
Rot. Bonds15

About (2S,3aS,7aS)-1-[2-[3-[2-(2-aminoethoxy)ethoxy]propyl]-6-[1-[[4-(4-aminophenyl)benzoyl]amino]ethyl]pyrimidin-4-yl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

(2S,3aS,7aS)-1-[2-[3-[2-(2-aminoethoxy)ethoxy]propyl]-6-[1-[[4-(4-aminophenyl)benzoyl]amino]ethyl]pyrimidin-4-yl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (PubChem CID 177054714) has the molecular formula C36H49N7O4 and a molecular weight of 643.83 g/mol. Its IUPAC name is (2S,3aS,7aS)-1-[2-[3-[2-(2-aminoethoxy)ethoxy]propyl]-6-[1-[[4-(4-aminophenyl)benzoyl]amino]ethyl]pyrimidin-4-yl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.

Molecular Properties

Compound Name(2S,3aS,7aS)-1-[2-[3-[2-(2-aminoethoxy)ethoxy]propyl]-6-[1-[[4-(4-aminophenyl)benzoyl]amino]ethyl]pyrimidin-4-yl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
PubChem CID177054714
Molecular FormulaC36H49N7O4
Molecular Weight643.83 g/mol
Exact Mass643.38
IUPAC Name(2S,3aS,7aS)-1-[2-[3-[2-(2-aminoethoxy)ethoxy]propyl]-6-[1-[[4-(4-aminophenyl)benzoyl]amino]ethyl]pyrimidin-4-yl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1c1cc(C(C)NC(=O)c2ccc(-c3ccc(N)cc3)cc2)nc(CCCOCCOCCN)n1
InChIInChI=1S/C36H49N7O4/c1-24(40-35(44)27-11-9-25(10-12-27)26-13-15-29(38)16-14-26)30-23-34(42-33(41-30)8-5-18-46-20-21-47-19-17-37)43-31-7-4-3-6-28(31)22-32(43)36(45)39-2/h9-16,23-24,28,31-32H,3-8,17-22,37-38H2,1-2H3,(H,39,45)(H,40,44)/t24?,28-,31-,32-/m0/s1
InChIKeyXCLNICFTEHTMBX-JATMHVTASA-N
XLogP4.02
TPSA157.72 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.83
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (2S,3aS,7aS)-1-[2-[3-[2-(2-aminoethoxy)ethoxy]propyl]-6-[1-[[4-(4-aminophenyl)benzoyl]amino]ethyl]pyrimidin-4-yl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide with MolForge

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Related Compounds

(2S,3aS,7aS)-1-[2-[3-(2-aminoethoxy)propyl]-6-[1-[[4-(4-aminophenyl)benzoyl]amino]ethyl]pyrimidin-4-yl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 177055459
4-(4-aminophenyl)-N-[1-[2-methyl-6-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)pyrimidin-4-yl]ethyl]benzamide
CID 177054256
benzyl N-[2-[2-[2-[2-[[(2S,3aS,7aS)-1-[2-methyl-6-[(1S)-1-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoyl]amino]ethyl]pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 177054734
(2S,3aS,7aS)-1-[4-[[[4-(4-aminophenyl)benzoyl]amino]methyl]-6-methyl-2-pyridinyl]-N-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 177054897
(2S,3aS,7aS)-1-[2-methyl-6-[(1S)-1-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoyl]amino]ethyl]pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 177055330
(2S,3aS,7aS)-1-[6-[[[4-(4-aminophenyl)benzoyl]amino]methyl]-4-methyl-2-pyridinyl]-N-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 177055456
4-(4-aminophenyl)-N-[1-[2-methyl-6-(2,3,5-trimethylpyrrolidin-1-yl)pyrimidin-4-yl]ethyl]benzamide;ethane
CID 177054234
(2S,3aS,7aS)-1-[6-[(1S)-1-[[4-(4-aminophenyl)benzoyl]amino]ethyl]-2-methylpyrimidin-4-yl]-N-[2-[2-[2-[2-[[6-[[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 177054930
N-[1-[6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-[3-[2-[2-[4-(2,3-diacetylanilino)piperidin-1-yl]ethoxy]ethoxy]propyl]pyrimidin-4-yl]ethyl]-4-prop-1-en-2-ylbenzamide
CID 177054525
methyl (3R,4R)-3-[4-[2-[2-[2-[2-[2-[2-[[(2S,3aS,7aS)-1-[6-[(1S)-1-[[4-(4-aminophenyl)benzoyl]amino]ethyl]-2-methylpyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(4-tert-butyl-3-chlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 177055620
4-(4-aminophenyl)-N-[(1S)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]benzamide
CID 177054304
4-(4-aminophenyl)-N-[1-(2,6-dimethylpyrimidin-4-yl)ethyl]benzamide;ethane;1-methyl-2-(2-methylpentyl)cyclohexane
CID 177054438

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-1-[2-[3-[2-(2-aminoethoxy)ethoxy]propyl]-6-[1-[[4-(4-aminophenyl)benzoyl]amino]ethyl]pyrimidin-4-yl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The IUPAC name of (2S,3aS,7aS)-1-[2-[3-[2-(2-aminoethoxy)ethoxy]propyl]-6-[1-[[4-(4-aminophenyl)benzoyl]amino]ethyl]pyrimidin-4-yl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (CID 177054714) is (2S,3aS,7aS)-1-[2-[3-[2-(2-aminoethoxy)ethoxy]propyl]-6-[1-[[4-(4-aminophenyl)benzoyl]amino]ethyl]pyrimidin-4-yl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.
What is the SMILES notation for (2S,3aS,7aS)-1-[2-[3-[2-(2-aminoethoxy)ethoxy]propyl]-6-[1-[[4-(4-aminophenyl)benzoyl]amino]ethyl]pyrimidin-4-yl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The canonical SMILES for (2S,3aS,7aS)-1-[2-[3-[2-(2-aminoethoxy)ethoxy]propyl]-6-[1-[[4-(4-aminophenyl)benzoyl]amino]ethyl]pyrimidin-4-yl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is CNC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1c1cc(C(C)NC(=O)c2ccc(-c3ccc(N)cc3)cc2)nc(CCCOCCOCCN)n1.
What is the InChIKey of (2S,3aS,7aS)-1-[2-[3-[2-(2-aminoethoxy)ethoxy]propyl]-6-[1-[[4-(4-aminophenyl)benzoyl]amino]ethyl]pyrimidin-4-yl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The InChIKey is XCLNICFTEHTMBX-JATMHVTASA-N. The full InChI is InChI=1S/C36H49N7O4/c1-24(40-35(44)27-11-9-25(10-12-27)26-13-15-29(38)16-14-26)30-23-34(42-33(41-30)8-5-18-46-20-21-47-19-17-37)43-31-7-4-3-6-28(31)22-32(43)36(45)39-2/h9-16,23-24,28,31-32H,3-8,17-22,37-38H2,1-2H3,(H,39,45)(H,40,44)/t24?,28-,31-,32-/m0/s1.
What are the key properties of (2S,3aS,7aS)-1-[2-[3-[2-(2-aminoethoxy)ethoxy]propyl]-6-[1-[[4-(4-aminophenyl)benzoyl]amino]ethyl]pyrimidin-4-yl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
(2S,3aS,7aS)-1-[2-[3-[2-(2-aminoethoxy)ethoxy]propyl]-6-[1-[[4-(4-aminophenyl)benzoyl]amino]ethyl]pyrimidin-4-yl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide has a molecular weight of 643.83 g/mol, XLogP of 4.02, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aS)-1-[2-[3-[2-(2-aminoethoxy)ethoxy]propyl]-6-[1-[[4-(4-aminophenyl)benzoyl]amino]ethyl]pyrimidin-4-yl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is sourced from PubChem (CID 177054714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).