4-[2-[(2S)-2-(2-tert-butylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide

C54H66N8O8S — CID 175757069

IUPAC4-[2-[(2S)-2-(2-tert-butylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide
SMILESCC1(O)CCC(CNc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCC5(CC4)CC(N4CCC[C@H]4c4ccccc4C(C)(C)C)C5)cc3N3c4cc5cc[nH]c5nc4O[C@H]4COC[C@@H]43)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C54H66N8O8S/c1-52(2,3)41-9-6-5-8-39(41)43-10-7-23-60(43)37-29-54(30-37)20-24-59(25-21-54)36-11-13-40(44(27-36)61-46-26-35-17-22-55-49(35)57-51(46)70-48-33-69-32-47(48)61)50(63)58-71(67,68)38-12-14-42(45(28-38)62(65)66)56-31-34-15-18-53(4,64)19-16-34/h5-6,8-9,11-14,17,22,26-28,34,37,43,47-48,56,64H,7,10,15-16,18-21,23-25,29-33H2,1-4H3,(H,55,57)(H,58,63)/t34?,43-,47-,48-,53?/m0/s1
InChIKeyHCHATIPHZIEOKJ-LPNJGLGCSA-N
MW987.24 g/mol
LogP9.12
Rot. Bonds11

About 4-[2-[(2S)-2-(2-tert-butylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide

4-[2-[(2S)-2-(2-tert-butylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide (PubChem CID 175757069) has the molecular formula C54H66N8O8S and a molecular weight of 987.24 g/mol. Its IUPAC name is 4-[2-[(2S)-2-(2-tert-butylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide.

Molecular Properties

Compound Name4-[2-[(2S)-2-(2-tert-butylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide
PubChem CID175757069
Molecular FormulaC54H66N8O8S
Molecular Weight987.24 g/mol
Exact Mass986.47
IUPAC Name4-[2-[(2S)-2-(2-tert-butylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide
SMILESCC1(O)CCC(CNc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCC5(CC4)CC(N4CCC[C@H]4c4ccccc4C(C)(C)C)C5)cc3N3c4cc5cc[nH]c5nc4O[C@H]4COC[C@@H]43)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C54H66N8O8S/c1-52(2,3)41-9-6-5-8-39(41)43-10-7-23-60(43)37-29-54(30-37)20-24-59(25-21-54)36-11-13-40(44(27-36)61-46-26-35-17-22-55-49(35)57-51(46)70-48-33-69-32-47(48)61)50(63)58-71(67,68)38-12-14-42(45(28-38)62(65)66)56-31-34-15-18-53(4,64)19-16-34/h5-6,8-9,11-14,17,22,26-28,34,37,43,47-48,56,64H,7,10,15-16,18-21,23-25,29-33H2,1-4H3,(H,55,57)(H,58,63)/t34?,43-,47-,48-,53?/m0/s1
InChIKeyHCHATIPHZIEOKJ-LPNJGLGCSA-N
XLogP9.12
TPSA195.50 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500987.24
LogP ≤ 59.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4-[2-[(2S)-2-(2-tert-butylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide with MolForge

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Related Compounds

2-[(11R,15S)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(2S)-2-(2-propan-2-yloxyphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
CID 171990762
2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-4-[2-[(2S)-2-(2-ethynylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-methoxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide
CID 175757087
4-[2-[(2S)-2-(2-cyclobutylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(11R,15S)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
CID 164551414
2-[(11R,15S)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[(6R)-6-methyl-2-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
CID 174234678
2-[(11R,15S)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-4-[2-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-methyl-4-propan-2-yloxycyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide
CID 174234762
2-[(11R,15S)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[2-[(2S)-2-[2-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
CID 171586767
2-[(3S,7R)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
CID 175757108
2-[(3R,7R)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
CID 175757003
2-[(11R,15S)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[2-[(3R)-3-(2-propan-2-ylphenyl)-1,4-oxazepan-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
CID 164551243
2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-4-[2-[(2R,4R)-4-hydroxy-4-methyl-2-(2-methylphenyl)piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
CID 168954481
2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-4-[2-[(2S,4R)-4-hydroxy-4-methyl-2-(2-methylphenyl)piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
CID 168954690
4-[2-[(2S)-2-(3-chlorophenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(11R,15S)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
CID 164551694

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2S)-2-(2-tert-butylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide?
The IUPAC name of 4-[2-[(2S)-2-(2-tert-butylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide (CID 175757069) is 4-[2-[(2S)-2-(2-tert-butylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide.
What is the SMILES notation for 4-[2-[(2S)-2-(2-tert-butylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide?
The canonical SMILES for 4-[2-[(2S)-2-(2-tert-butylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide is CC1(O)CCC(CNc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCC5(CC4)CC(N4CCC[C@H]4c4ccccc4C(C)(C)C)C5)cc3N3c4cc5cc[nH]c5nc4O[C@H]4COC[C@@H]43)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-[2-[(2S)-2-(2-tert-butylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide?
The InChIKey is HCHATIPHZIEOKJ-LPNJGLGCSA-N. The full InChI is InChI=1S/C54H66N8O8S/c1-52(2,3)41-9-6-5-8-39(41)43-10-7-23-60(43)37-29-54(30-37)20-24-59(25-21-54)36-11-13-40(44(27-36)61-46-26-35-17-22-55-49(35)57-51(46)70-48-33-69-32-47(48)61)50(63)58-71(67,68)38-12-14-42(45(28-38)62(65)66)56-31-34-15-18-53(4,64)19-16-34/h5-6,8-9,11-14,17,22,26-28,34,37,43,47-48,56,64H,7,10,15-16,18-21,23-25,29-33H2,1-4H3,(H,55,57)(H,58,63)/t34?,43-,47-,48-,53?/m0/s1.
What are the key properties of 4-[2-[(2S)-2-(2-tert-butylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide?
4-[2-[(2S)-2-(2-tert-butylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide has a molecular weight of 987.24 g/mol, XLogP of 9.12, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2S)-2-(2-tert-butylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide is sourced from PubChem (CID 175757069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).