(2S)-N-[(1S)-2-[(2S)-2-[4-[4-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide

C55H70N10O5S — CID 126511567

IUPAC(2S)-N-[(1S)-2-[(2S)-2-[4-[4-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(OCCOCCOC3CCC(Nc4nccc(-c5cnn(Cc6ccccc6)c5N(C)C)n4)CC3)c3ccccc23)cs1)C1CCCCC1
InChIInChI=1S/C55H70N10O5S/c1-37(56-2)51(66)62-50(39-16-9-6-10-17-39)54(67)64-29-13-20-48(64)52-60-47(36-71-52)43-25-26-49(44-19-12-11-18-42(43)44)70-33-31-68-30-32-69-41-23-21-40(22-24-41)59-55-57-28-27-46(61-55)45-34-58-65(53(45)63(3)4)35-38-14-7-5-8-15-38/h5,7-8,11-12,14-15,18-19,25-28,34,36-37,39-41,48,50,56H,6,9-10,13,16-17,20-24,29-33,35H2,1-4H3,(H,62,66)(H,57,59,61)/t37-,40?,41?,48-,50-/m0/s1
InChIKeyWVKPRPKAOVNQSG-HBPYLWIJSA-N
MW983.30 g/mol
LogP8.90
Rot. Bonds21

About (2S)-N-[(1S)-2-[(2S)-2-[4-[4-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide

(2S)-N-[(1S)-2-[(2S)-2-[4-[4-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 126511567) has the molecular formula C55H70N10O5S and a molecular weight of 983.30 g/mol. Its IUPAC name is (2S)-N-[(1S)-2-[(2S)-2-[4-[4-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-2-[(2S)-2-[4-[4-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
PubChem CID126511567
Molecular FormulaC55H70N10O5S
Molecular Weight983.30 g/mol
Exact Mass982.53
IUPAC Name(2S)-N-[(1S)-2-[(2S)-2-[4-[4-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(OCCOCCOC3CCC(Nc4nccc(-c5cnn(Cc6ccccc6)c5N(C)C)n4)CC3)c3ccccc23)cs1)C1CCCCC1
InChIInChI=1S/C55H70N10O5S/c1-37(56-2)51(66)62-50(39-16-9-6-10-17-39)54(67)64-29-13-20-48(64)52-60-47(36-71-52)43-25-26-49(44-19-12-11-18-42(43)44)70-33-31-68-30-32-69-41-23-21-40(22-24-41)59-55-57-28-27-46(61-55)45-34-58-65(53(45)63(3)4)35-38-14-7-5-8-15-38/h5,7-8,11-12,14-15,18-19,25-28,34,36-37,39-41,48,50,56H,6,9-10,13,16-17,20-24,29-33,35H2,1-4H3,(H,62,66)(H,57,59,61)/t37-,40?,41?,48-,50-/m0/s1
InChIKeyWVKPRPKAOVNQSG-HBPYLWIJSA-N
XLogP8.90
TPSA160.89 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500983.30
LogP ≤ 58.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2S)-N-[(1S)-2-[(2S)-2-[4-[4-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-2-[(2S)-2-[4-[4-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(1S)-2-[(2S)-2-[4-[4-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (CID 126511567) is (2S)-N-[(1S)-2-[(2S)-2-[4-[4-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(1S)-2-[(2S)-2-[4-[4-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(1S)-2-[(2S)-2-[4-[4-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(OCCOCCOC3CCC(Nc4nccc(-c5cnn(Cc6ccccc6)c5N(C)C)n4)CC3)c3ccccc23)cs1)C1CCCCC1.
What is the InChIKey of (2S)-N-[(1S)-2-[(2S)-2-[4-[4-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The InChIKey is WVKPRPKAOVNQSG-HBPYLWIJSA-N. The full InChI is InChI=1S/C55H70N10O5S/c1-37(56-2)51(66)62-50(39-16-9-6-10-17-39)54(67)64-29-13-20-48(64)52-60-47(36-71-52)43-25-26-49(44-19-12-11-18-42(43)44)70-33-31-68-30-32-69-41-23-21-40(22-24-41)59-55-57-28-27-46(61-55)45-34-58-65(53(45)63(3)4)35-38-14-7-5-8-15-38/h5,7-8,11-12,14-15,18-19,25-28,34,36-37,39-41,48,50,56H,6,9-10,13,16-17,20-24,29-33,35H2,1-4H3,(H,62,66)(H,57,59,61)/t37-,40?,41?,48-,50-/m0/s1.
What are the key properties of (2S)-N-[(1S)-2-[(2S)-2-[4-[4-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
(2S)-N-[(1S)-2-[(2S)-2-[4-[4-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 983.30 g/mol, XLogP of 8.90, 21 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-2-[(2S)-2-[4-[4-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 126511567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).