(2S)-N-[1-cyclohexyl-2-[4-[3-methyl-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

C53H73N9O10S — CID 167084585

IUPAC(2S)-N-[1-cyclohexyl-2-[4-[3-methyl-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)NC(C(=O)N1CCN(C(=O)c2c(C)c3ccccc3n2CC(=O)N(C)CCOCCOCCOCCOc2cc(CN3CCC(Oc4ccnc5ccsc45)CC3)on2)CC1)C1CCCCC1
InChIInChI=1S/C53H73N9O10S/c1-37-42-12-8-9-13-44(42)62(49(37)53(66)61-23-21-60(22-24-61)52(65)48(39-10-6-5-7-11-39)56-51(64)38(2)54-3)36-47(63)58(4)25-26-67-27-28-68-29-30-69-31-32-70-46-34-41(72-57-46)35-59-19-15-40(16-20-59)71-45-14-18-55-43-17-33-73-50(43)45/h8-9,12-14,17-18,33-34,38-40,48,54H,5-7,10-11,15-16,19-32,35-36H2,1-4H3,(H,56,64)/t38-,48?/m0/s1
InChIKeyKYVIRYIWFRIPAR-LHPIIVOHSA-N
MW1028.29 g/mol
LogP5.14
Rot. Bonds25

About (2S)-N-[1-cyclohexyl-2-[4-[3-methyl-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-[1-cyclohexyl-2-[4-[3-methyl-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 167084585) has the molecular formula C53H73N9O10S and a molecular weight of 1028.29 g/mol. Its IUPAC name is (2S)-N-[1-cyclohexyl-2-[4-[3-methyl-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-[1-cyclohexyl-2-[4-[3-methyl-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 CID167084585
Molecular FormulaC53H73N9O10S
Molecular Weight1028.29 g/mol
Exact Mass1027.52
IUPAC Name(2S)-N-[1-cyclohexyl-2-[4-[3-methyl-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)NC(C(=O)N1CCN(C(=O)c2c(C)c3ccccc3n2CC(=O)N(C)CCOCCOCCOCCOc2cc(CN3CCC(Oc4ccnc5ccsc45)CC3)on2)CC1)C1CCCCC1
InChIInChI=1S/C53H73N9O10S/c1-37-42-12-8-9-13-44(42)62(49(37)53(66)61-23-21-60(22-24-61)52(65)48(39-10-6-5-7-11-39)56-51(64)38(2)54-3)36-47(63)58(4)25-26-67-27-28-68-29-30-69-31-32-70-46-34-41(72-57-46)35-59-19-15-40(16-20-59)71-45-14-18-55-43-17-33-73-50(43)45/h8-9,12-14,17-18,33-34,38-40,48,54H,5-7,10-11,15-16,19-32,35-36H2,1-4H3,(H,56,64)/t38-,48?/m0/s1
InChIKeyKYVIRYIWFRIPAR-LHPIIVOHSA-N
XLogP5.14
TPSA195.30 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds25
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001028.29
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-N-[1-cyclohexyl-2-[4-[3-methyl-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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-cyclohexyl-2-[4-[3-methyl-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-[1-cyclohexyl-2-[4-[3-methyl-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 167084585) is (2S)-N-[1-cyclohexyl-2-[4-[3-methyl-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-[1-cyclohexyl-2-[4-[3-methyl-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-[1-cyclohexyl-2-[4-[3-methyl-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)NC(C(=O)N1CCN(C(=O)c2c(C)c3ccccc3n2CC(=O)N(C)CCOCCOCCOCCOc2cc(CN3CCC(Oc4ccnc5ccsc45)CC3)on2)CC1)C1CCCCC1.
What is the InChIKey of (2S)-N-[1-cyclohexyl-2-[4-[3-methyl-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 KYVIRYIWFRIPAR-LHPIIVOHSA-N. The full InChI is InChI=1S/C53H73N9O10S/c1-37-42-12-8-9-13-44(42)62(49(37)53(66)61-23-21-60(22-24-61)52(65)48(39-10-6-5-7-11-39)56-51(64)38(2)54-3)36-47(63)58(4)25-26-67-27-28-68-29-30-69-31-32-70-46-34-41(72-57-46)35-59-19-15-40(16-20-59)71-45-14-18-55-43-17-33-73-50(43)45/h8-9,12-14,17-18,33-34,38-40,48,54H,5-7,10-11,15-16,19-32,35-36H2,1-4H3,(H,56,64)/t38-,48?/m0/s1.
What are the key properties of (2S)-N-[1-cyclohexyl-2-[4-[3-methyl-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-[1-cyclohexyl-2-[4-[3-methyl-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 1028.29 g/mol, XLogP of 5.14, 25 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-cyclohexyl-2-[4-[3-methyl-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 167084585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).