(2S)-N-[(1S)-1-cyclohexyl-2-[4-[5,6-difluoro-1-methyl-4-[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]ethoxy]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

C50H66F2N8O10S — CID 155595836

IUPAC(2S)-N-[(1S)-1-cyclohexyl-2-[4-[5,6-difluoro-1-methyl-4-[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]ethoxy]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)c2cc3c(OCCOCCOCCOCCOc4cc(CN5CCC(Oc6ccnc7ccsc67)CC5)on4)c(F)c(F)cc3n2C)CC1)C1CCCCC1
InChIInChI=1S/C50H66F2N8O10S/c1-33(53-2)48(61)55-45(34-7-5-4-6-8-34)50(63)60-18-16-59(17-19-60)49(62)41-30-37-40(57(41)3)31-38(51)44(52)46(37)68-27-25-66-23-21-64-20-22-65-24-26-67-43-29-36(70-56-43)32-58-14-10-35(11-15-58)69-42-9-13-54-39-12-28-71-47(39)42/h9,12-13,28-31,33-35,45,53H,4-8,10-11,14-27,32H2,1-3H3,(H,55,61)/t33-,45-/m0/s1
InChIKeyCOYPCAIFNIREGM-RKCQUONGSA-N
MW1009.19 g/mol
LogP5.56
Rot. Bonds24

About (2S)-N-[(1S)-1-cyclohexyl-2-[4-[5,6-difluoro-1-methyl-4-[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]ethoxy]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

(2S)-N-[(1S)-1-cyclohexyl-2-[4-[5,6-difluoro-1-methyl-4-[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]ethoxy]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 155595836) has the molecular formula C50H66F2N8O10S and a molecular weight of 1009.19 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyclohexyl-2-[4-[5,6-difluoro-1-methyl-4-[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]ethoxy]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-methyl-4-[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]ethoxy]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
PubChem CID155595836
Molecular FormulaC50H66F2N8O10S
Molecular Weight1009.19 g/mol
Exact Mass1008.46
IUPAC Name(2S)-N-[(1S)-1-cyclohexyl-2-[4-[5,6-difluoro-1-methyl-4-[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]ethoxy]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)c2cc3c(OCCOCCOCCOCCOc4cc(CN5CCC(Oc6ccnc7ccsc67)CC5)on4)c(F)c(F)cc3n2C)CC1)C1CCCCC1
InChIInChI=1S/C50H66F2N8O10S/c1-33(53-2)48(61)55-45(34-7-5-4-6-8-34)50(63)60-18-16-59(17-19-60)49(62)41-30-37-40(57(41)3)31-38(51)44(52)46(37)68-27-25-66-23-21-64-20-22-65-24-26-67-43-29-36(70-56-43)32-58-14-10-35(11-15-58)69-42-9-13-54-39-12-28-71-47(39)42/h9,12-13,28-31,33-35,45,53H,4-8,10-11,14-27,32H2,1-3H3,(H,55,61)/t33-,45-/m0/s1
InChIKeyCOYPCAIFNIREGM-RKCQUONGSA-N
XLogP5.56
TPSA184.22 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001009.19
LogP ≤ 55.56
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-methyl-4-[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]ethoxy]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-[4-[5,6-difluoro-1-methyl-4-[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]ethoxy]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-methyl-4-[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]ethoxy]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (CID 155595836) is (2S)-N-[(1S)-1-cyclohexyl-2-[4-[5,6-difluoro-1-methyl-4-[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]ethoxy]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-methyl-4-[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]ethoxy]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-methyl-4-[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]ethoxy]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)c2cc3c(OCCOCCOCCOCCOc4cc(CN5CCC(Oc6ccnc7ccsc67)CC5)on4)c(F)c(F)cc3n2C)CC1)C1CCCCC1.
What is the InChIKey of (2S)-N-[(1S)-1-cyclohexyl-2-[4-[5,6-difluoro-1-methyl-4-[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]ethoxy]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The InChIKey is COYPCAIFNIREGM-RKCQUONGSA-N. The full InChI is InChI=1S/C50H66F2N8O10S/c1-33(53-2)48(61)55-45(34-7-5-4-6-8-34)50(63)60-18-16-59(17-19-60)49(62)41-30-37-40(57(41)3)31-38(51)44(52)46(37)68-27-25-66-23-21-64-20-22-65-24-26-67-43-29-36(70-56-43)32-58-14-10-35(11-15-58)69-42-9-13-54-39-12-28-71-47(39)42/h9,12-13,28-31,33-35,45,53H,4-8,10-11,14-27,32H2,1-3H3,(H,55,61)/t33-,45-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-cyclohexyl-2-[4-[5,6-difluoro-1-methyl-4-[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]ethoxy]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
(2S)-N-[(1S)-1-cyclohexyl-2-[4-[5,6-difluoro-1-methyl-4-[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]ethoxy]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 1009.19 g/mol, XLogP of 5.56, 24 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-methyl-4-[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]ethoxy]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 155595836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).