[(2R)-1-[4-[(2S,4R)-3,3-difluoro-11-tetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaenyl]piperazin-1-yl]-3-quinolin-5-yloxypropan-2-yl] 3-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)ethyldisulfanyl]propanoate

C48H52F2N4O5S2 — CID 164842624

IUPAC[(2R)-1-[4-[(2S,4R)-3,3-difluoro-11-tetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaenyl]piperazin-1-yl]-3-quinolin-5-yloxypropan-2-yl] 3-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)ethyldisulfanyl]propanoate
SMILESO=C(CCSSCCNC(=O)OCC1C2CCC#CCCC21)O[C@@H](COc1cccc2ncccc12)CN1CCN(C2c3ccccc3[C@@H]3[C@H](c4ccccc42)C3(F)F)CC1
InChIInChI=1S/C48H52F2N4O5S2/c49-48(50)44-35-13-5-7-15-37(35)46(38-16-8-6-14-36(38)45(44)48)54-25-23-53(24-26-54)29-32(30-57-42-19-9-18-41-39(42)17-10-21-51-41)59-43(55)20-27-60-61-28-22-52-47(56)58-31-40-33-11-3-1-2-4-12-34(33)40/h5-10,13-19,21,32-34,40,44-46H,3-4,11-12,20,22-31H2,(H,52,56)/t32-,33?,34?,40?,44-,45+,46?/m1/s1
InChIKeyUESLXRSFDCVSGK-JUVGGGNESA-N
MW867.10 g/mol
LogP8.70
Rot. Bonds16

About [(2R)-1-[4-[(2S,4R)-3,3-difluoro-11-tetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaenyl]piperazin-1-yl]-3-quinolin-5-yloxypropan-2-yl] 3-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)ethyldisulfanyl]propanoate

[(2R)-1-[4-[(2S,4R)-3,3-difluoro-11-tetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaenyl]piperazin-1-yl]-3-quinolin-5-yloxypropan-2-yl] 3-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)ethyldisulfanyl]propanoate (PubChem CID 164842624) has the molecular formula C48H52F2N4O5S2 and a molecular weight of 867.10 g/mol. Its IUPAC name is [(2R)-1-[4-[(2S,4R)-3,3-difluoro-11-tetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaenyl]piperazin-1-yl]-3-quinolin-5-yloxypropan-2-yl] 3-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)ethyldisulfanyl]propanoate.

Molecular Properties

Compound Name[(2R)-1-[4-[(2S,4R)-3,3-difluoro-11-tetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaenyl]piperazin-1-yl]-3-quinolin-5-yloxypropan-2-yl] 3-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)ethyldisulfanyl]propanoate
PubChem CID164842624
Molecular FormulaC48H52F2N4O5S2
Molecular Weight867.10 g/mol
Exact Mass866.33
IUPAC Name[(2R)-1-[4-[(2S,4R)-3,3-difluoro-11-tetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaenyl]piperazin-1-yl]-3-quinolin-5-yloxypropan-2-yl] 3-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)ethyldisulfanyl]propanoate
SMILESO=C(CCSSCCNC(=O)OCC1C2CCC#CCCC21)O[C@@H](COc1cccc2ncccc12)CN1CCN(C2c3ccccc3[C@@H]3[C@H](c4ccccc42)C3(F)F)CC1
InChIInChI=1S/C48H52F2N4O5S2/c49-48(50)44-35-13-5-7-15-37(35)46(38-16-8-6-14-36(38)45(44)48)54-25-23-53(24-26-54)29-32(30-57-42-19-9-18-41-39(42)17-10-21-51-41)59-43(55)20-27-60-61-28-22-52-47(56)58-31-40-33-11-3-1-2-4-12-34(33)40/h5-10,13-19,21,32-34,40,44-46H,3-4,11-12,20,22-31H2,(H,52,56)/t32-,33?,34?,40?,44-,45+,46?/m1/s1
InChIKeyUESLXRSFDCVSGK-JUVGGGNESA-N
XLogP8.70
TPSA93.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.10
LogP ≤ 58.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R)-1-[4-[(2S,4R)-3,3-difluoro-11-tetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaenyl]piperazin-1-yl]-3-quinolin-5-yloxypropan-2-yl] 3-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)ethyldisulfanyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-1-[4-[(2S,4R)-3,3-difluoro-11-tetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaenyl]piperazin-1-yl]-3-quinolin-5-yloxypropan-2-ol;tetrahydrochloride
CID 134159522
(2R)-1-[4-(9,10-dichloro-2-tetracyclo[9.5.0.03,8.012,14]hexadeca-1(11),3,5,7,12(14),15-hexaenyl)piperazin-1-yl]-3-quinolin-5-yloxypropan-2-ol;trihydrochloride
CID 67360394
(2R)-1-[4-(9,10-difluoro-2-tetracyclo[9.5.0.03,8.012,14]hexadeca-1(11),3,5,7,12(14),15-hexaenyl)piperazin-1-yl]-3-quinolin-5-yloxypropan-2-ol
CID 22874414
1-(2-hydroxy-3-quinolin-5-yloxypropyl)piperidine-4-carboxylic acid
CID 18727458
[4-(2-hydroxy-3-quinolin-5-yloxypropyl)piperazin-1-yl]-(9H-xanthen-9-yl)methanone
CID 10791379
N-(1,7-diphenylheptan-4-yl)-2-[4-[(2R)-2-ethoxy-3-quinolin-5-yloxypropyl]piperazin-1-yl]acetamide
CID 142137863
N-(1,7-diphenylheptan-4-yl)-1-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]piperidine-4-carboxamide
CID 12020252
[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethylamino]ethyl]carbamate
CID 168801078
2-[4-(2-hydroxy-3-quinolin-5-yloxypropyl)piperazin-1-yl]-2,2-diphenylacetaldehyde
CID 90259492
1-cyclopropyl-2-quinolin-5-yloxyethanamine
CID 103044483
N-(1,7-diphenylheptan-4-yl)-3-[4-(2-hydroxy-3-quinolin-5-yloxypropyl)piperazin-1-yl]-3-oxopropanamide
CID 20622404
(2-ethoxy-2-methylpropyl) 3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoate
CID 155069984

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-[(2S,4R)-3,3-difluoro-11-tetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaenyl]piperazin-1-yl]-3-quinolin-5-yloxypropan-2-yl] 3-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)ethyldisulfanyl]propanoate?
The IUPAC name of [(2R)-1-[4-[(2S,4R)-3,3-difluoro-11-tetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaenyl]piperazin-1-yl]-3-quinolin-5-yloxypropan-2-yl] 3-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)ethyldisulfanyl]propanoate (CID 164842624) is [(2R)-1-[4-[(2S,4R)-3,3-difluoro-11-tetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaenyl]piperazin-1-yl]-3-quinolin-5-yloxypropan-2-yl] 3-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)ethyldisulfanyl]propanoate.
What is the SMILES notation for [(2R)-1-[4-[(2S,4R)-3,3-difluoro-11-tetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaenyl]piperazin-1-yl]-3-quinolin-5-yloxypropan-2-yl] 3-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)ethyldisulfanyl]propanoate?
The canonical SMILES for [(2R)-1-[4-[(2S,4R)-3,3-difluoro-11-tetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaenyl]piperazin-1-yl]-3-quinolin-5-yloxypropan-2-yl] 3-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)ethyldisulfanyl]propanoate is O=C(CCSSCCNC(=O)OCC1C2CCC#CCCC21)O[C@@H](COc1cccc2ncccc12)CN1CCN(C2c3ccccc3[C@@H]3[C@H](c4ccccc42)C3(F)F)CC1.
What is the InChIKey of [(2R)-1-[4-[(2S,4R)-3,3-difluoro-11-tetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaenyl]piperazin-1-yl]-3-quinolin-5-yloxypropan-2-yl] 3-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)ethyldisulfanyl]propanoate?
The InChIKey is UESLXRSFDCVSGK-JUVGGGNESA-N. The full InChI is InChI=1S/C48H52F2N4O5S2/c49-48(50)44-35-13-5-7-15-37(35)46(38-16-8-6-14-36(38)45(44)48)54-25-23-53(24-26-54)29-32(30-57-42-19-9-18-41-39(42)17-10-21-51-41)59-43(55)20-27-60-61-28-22-52-47(56)58-31-40-33-11-3-1-2-4-12-34(33)40/h5-10,13-19,21,32-34,40,44-46H,3-4,11-12,20,22-31H2,(H,52,56)/t32-,33?,34?,40?,44-,45+,46?/m1/s1.
What are the key properties of [(2R)-1-[4-[(2S,4R)-3,3-difluoro-11-tetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaenyl]piperazin-1-yl]-3-quinolin-5-yloxypropan-2-yl] 3-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)ethyldisulfanyl]propanoate?
[(2R)-1-[4-[(2S,4R)-3,3-difluoro-11-tetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaenyl]piperazin-1-yl]-3-quinolin-5-yloxypropan-2-yl] 3-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)ethyldisulfanyl]propanoate has a molecular weight of 867.10 g/mol, XLogP of 8.70, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[4-[(2S,4R)-3,3-difluoro-11-tetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaenyl]piperazin-1-yl]-3-quinolin-5-yloxypropan-2-yl] 3-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)ethyldisulfanyl]propanoate is sourced from PubChem (CID 164842624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).