(2S)-N-[(1S)-1-cyclohexyl-2-[4-[5,6-difluoro-1-[2-[methyl-[2-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-2-oxoethyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

C52H69F2N9O10S — CID 155595847

IUPAC(2S)-N-[(1S)-1-cyclohexyl-2-[4-[5,6-difluoro-1-[2-[methyl-[2-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-2-oxoethyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCN(C(=O)c2cc3cc(F)c(F)cc3n2CC(=O)N(C)CCOCCOCCOCCOc2cc(CN3CCC(Oc4ccnc5ccsc45)CC3)on2)CC1)C1CCCCC1
InChIInChI=1S/C52H69F2N9O10S/c1-35(55-2)50(65)57-48(36-7-5-4-6-8-36)52(67)62-18-16-61(17-19-62)51(66)44-30-37-29-40(53)41(54)32-43(37)63(44)34-47(64)59(3)20-21-68-22-23-69-24-25-70-26-27-71-46-31-39(73-58-46)33-60-14-10-38(11-15-60)72-45-9-13-56-42-12-28-74-49(42)45/h9,12-13,28-32,35-36,38,48,55H,4-8,10-11,14-27,33-34H2,1-3H3,(H,57,65)/t35-,48-/m0/s1
InChIKeyZGZWSDHPSYVYOS-HQMDNVNISA-N
MW1050.24 g/mol
LogP5.11
Rot. Bonds25

About (2S)-N-[(1S)-1-cyclohexyl-2-[4-[5,6-difluoro-1-[2-[methyl-[2-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-2-oxoethyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

(2S)-N-[(1S)-1-cyclohexyl-2-[4-[5,6-difluoro-1-[2-[methyl-[2-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-2-oxoethyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 155595847) has the molecular formula C52H69F2N9O10S and a molecular weight of 1050.24 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyclohexyl-2-[4-[5,6-difluoro-1-[2-[methyl-[2-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-2-oxoethyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-cyclohexyl-2-[4-[5,6-difluoro-1-[2-[methyl-[2-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-2-oxoethyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
PubChem CID155595847
Molecular FormulaC52H69F2N9O10S
Molecular Weight1050.24 g/mol
Exact Mass1049.49
IUPAC Name(2S)-N-[(1S)-1-cyclohexyl-2-[4-[5,6-difluoro-1-[2-[methyl-[2-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-2-oxoethyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCN(C(=O)c2cc3cc(F)c(F)cc3n2CC(=O)N(C)CCOCCOCCOCCOc2cc(CN3CCC(Oc4ccnc5ccsc45)CC3)on2)CC1)C1CCCCC1
InChIInChI=1S/C52H69F2N9O10S/c1-35(55-2)50(65)57-48(36-7-5-4-6-8-36)52(67)62-18-16-61(17-19-62)51(66)44-30-37-29-40(53)41(54)32-43(37)63(44)34-47(64)59(3)20-21-68-22-23-69-24-25-70-26-27-71-46-31-39(73-58-46)33-60-14-10-38(11-15-60)72-45-9-13-56-42-12-28-74-49(42)45/h9,12-13,28-32,35-36,38,48,55H,4-8,10-11,14-27,33-34H2,1-3H3,(H,57,65)/t35-,48-/m0/s1
InChIKeyZGZWSDHPSYVYOS-HQMDNVNISA-N
XLogP5.11
TPSA195.30 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds25
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001050.24
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (2S)-N-[(1S)-1-cyclohexyl-2-[4-[5,6-difluoro-1-[2-[methyl-[2-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-2-oxoethyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-[4-[5,6-difluoro-1-[2-[methyl-[2-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-2-oxoethyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-[4-[5,6-difluoro-1-[2-[methyl-[2-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-2-oxoethyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (CID 155595847) is (2S)-N-[(1S)-1-cyclohexyl-2-[4-[5,6-difluoro-1-[2-[methyl-[2-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-2-oxoethyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-cyclohexyl-2-[4-[5,6-difluoro-1-[2-[methyl-[2-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-2-oxoethyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(1S)-1-cyclohexyl-2-[4-[5,6-difluoro-1-[2-[methyl-[2-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-2-oxoethyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCN(C(=O)c2cc3cc(F)c(F)cc3n2CC(=O)N(C)CCOCCOCCOCCOc2cc(CN3CCC(Oc4ccnc5ccsc45)CC3)on2)CC1)C1CCCCC1.
What is the InChIKey of (2S)-N-[(1S)-1-cyclohexyl-2-[4-[5,6-difluoro-1-[2-[methyl-[2-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-2-oxoethyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The InChIKey is ZGZWSDHPSYVYOS-HQMDNVNISA-N. The full InChI is InChI=1S/C52H69F2N9O10S/c1-35(55-2)50(65)57-48(36-7-5-4-6-8-36)52(67)62-18-16-61(17-19-62)51(66)44-30-37-29-40(53)41(54)32-43(37)63(44)34-47(64)59(3)20-21-68-22-23-69-24-25-70-26-27-71-46-31-39(73-58-46)33-60-14-10-38(11-15-60)72-45-9-13-56-42-12-28-74-49(42)45/h9,12-13,28-32,35-36,38,48,55H,4-8,10-11,14-27,33-34H2,1-3H3,(H,57,65)/t35-,48-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-cyclohexyl-2-[4-[5,6-difluoro-1-[2-[methyl-[2-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-2-oxoethyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
(2S)-N-[(1S)-1-cyclohexyl-2-[4-[5,6-difluoro-1-[2-[methyl-[2-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-2-oxoethyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 1050.24 g/mol, XLogP of 5.11, 25 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-cyclohexyl-2-[4-[5,6-difluoro-1-[2-[methyl-[2-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-2-oxoethyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 155595847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).