N-[(2S)-3-methyl-1-[(2S)-2-[5-[1-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide

C50H71N11O6 — CID 90053616

IUPACN-[(2S)-3-methyl-1-[(2S)-2-[5-[1-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide
SMILESCC(C)[C@H](NC(=O)N1CCOCC1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(N3CCC(c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)N5CCOCC5)C(C)C)[nH]4)CC3)c3c2C2CCC3C2)[nH]1
InChIInChI=1S/C50H71N11O6/c1-30(2)43(55-49(64)58-19-23-66-24-20-58)47(62)60-15-5-7-39(60)45-51-28-36(53-45)32-13-17-57(18-14-32)38-12-11-35(41-33-9-10-34(27-33)42(38)41)37-29-52-46(54-37)40-8-6-16-61(40)48(63)44(31(3)4)56-50(65)59-21-25-67-26-22-59/h11-12,28-34,39-40,43-44H,5-10,13-27H2,1-4H3,(H,51,53)(H,52,54)(H,55,64)(H,56,65)/t33?,34?,39-,40-,43-,44-/m0/s1
InChIKeyALHNHDVZSHAQBF-BYGQBBERSA-N
MW922.19 g/mol
LogP6.01
Rot. Bonds11

About N-[(2S)-3-methyl-1-[(2S)-2-[5-[1-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide

N-[(2S)-3-methyl-1-[(2S)-2-[5-[1-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide (PubChem CID 90053616) has the molecular formula C50H71N11O6 and a molecular weight of 922.19 g/mol. Its IUPAC name is N-[(2S)-3-methyl-1-[(2S)-2-[5-[1-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-methyl-1-[(2S)-2-[5-[1-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide
PubChem CID90053616
Molecular FormulaC50H71N11O6
Molecular Weight922.19 g/mol
Exact Mass921.56
IUPAC NameN-[(2S)-3-methyl-1-[(2S)-2-[5-[1-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide
SMILESCC(C)[C@H](NC(=O)N1CCOCC1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(N3CCC(c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)N5CCOCC5)C(C)C)[nH]4)CC3)c3c2C2CCC3C2)[nH]1
InChIInChI=1S/C50H71N11O6/c1-30(2)43(55-49(64)58-19-23-66-24-20-58)47(62)60-15-5-7-39(60)45-51-28-36(53-45)32-13-17-57(18-14-32)38-12-11-35(41-33-9-10-34(27-33)42(38)41)37-29-52-46(54-37)40-8-6-16-61(40)48(63)44(31(3)4)56-50(65)59-21-25-67-26-22-59/h11-12,28-34,39-40,43-44H,5-10,13-27H2,1-4H3,(H,51,53)(H,52,54)(H,55,64)(H,56,65)/t33?,34?,39-,40-,43-,44-/m0/s1
InChIKeyALHNHDVZSHAQBF-BYGQBBERSA-N
XLogP6.01
TPSA184.36 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.19
LogP ≤ 56.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[(2S)-3-methyl-1-[(2S)-2-[5-[1-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-methyl-1-[(2S)-2-[5-[1-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide?
The IUPAC name of N-[(2S)-3-methyl-1-[(2S)-2-[5-[1-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide (CID 90053616) is N-[(2S)-3-methyl-1-[(2S)-2-[5-[1-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[(2S)-3-methyl-1-[(2S)-2-[5-[1-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[(2S)-3-methyl-1-[(2S)-2-[5-[1-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide is CC(C)[C@H](NC(=O)N1CCOCC1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(N3CCC(c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)N5CCOCC5)C(C)C)[nH]4)CC3)c3c2C2CCC3C2)[nH]1.
What is the InChIKey of N-[(2S)-3-methyl-1-[(2S)-2-[5-[1-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide?
The InChIKey is ALHNHDVZSHAQBF-BYGQBBERSA-N. The full InChI is InChI=1S/C50H71N11O6/c1-30(2)43(55-49(64)58-19-23-66-24-20-58)47(62)60-15-5-7-39(60)45-51-28-36(53-45)32-13-17-57(18-14-32)38-12-11-35(41-33-9-10-34(27-33)42(38)41)37-29-52-46(54-37)40-8-6-16-61(40)48(63)44(31(3)4)56-50(65)59-21-25-67-26-22-59/h11-12,28-34,39-40,43-44H,5-10,13-27H2,1-4H3,(H,51,53)(H,52,54)(H,55,64)(H,56,65)/t33?,34?,39-,40-,43-,44-/m0/s1.
What are the key properties of N-[(2S)-3-methyl-1-[(2S)-2-[5-[1-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide?
N-[(2S)-3-methyl-1-[(2S)-2-[5-[1-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide has a molecular weight of 922.19 g/mol, XLogP of 6.01, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-methyl-1-[(2S)-2-[5-[1-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 90053616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).