tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[6-[2-[4-[2-[2-[2-[2-[2-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C71H103N7O13 — CID 126570486

IUPACtert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[6-[2-[4-[2-[2-[2-[2-[2-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESCCN(c1cc(-c2ccc(OCCOCCOCCOCCOCCOc3ccc(CCN4CCC5CCN(C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C6CCCCC6)C5C4)cc3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIInChI=1S/C71H103N7O13/c1-10-77(58-27-32-84-33-28-58)63-46-57(45-61(51(63)4)67(80)72-47-62-49(2)44-50(3)73-68(62)81)54-18-22-60(23-19-54)90-43-41-88-39-37-86-35-34-85-36-38-87-40-42-89-59-20-16-53(17-21-59)24-29-76-30-25-55-26-31-78(64(55)48-76)69(82)65(56-14-12-11-13-15-56)74-66(79)52(5)75(9)70(83)91-71(6,7)8/h16-23,44-46,52,55-56,58,64-65H,10-15,24-43,47-48H2,1-9H3,(H,72,80)(H,73,81)(H,74,79)/t52-,55?,64?,65-/m0/s1
InChIKeyXACWXQZXUKHZRV-FIQHZABUSA-N
MW1262.64 g/mol
LogP9.21
Rot. Bonds32

About tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[6-[2-[4-[2-[2-[2-[2-[2-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[6-[2-[4-[2-[2-[2-[2-[2-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 126570486) has the molecular formula C71H103N7O13 and a molecular weight of 1262.64 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[6-[2-[4-[2-[2-[2-[2-[2-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[6-[2-[4-[2-[2-[2-[2-[2-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
PubChem CID126570486
Molecular FormulaC71H103N7O13
Molecular Weight1262.64 g/mol
Exact Mass1261.76
IUPAC Nametert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[6-[2-[4-[2-[2-[2-[2-[2-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESCCN(c1cc(-c2ccc(OCCOCCOCCOCCOCCOc3ccc(CCN4CCC5CCN(C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C6CCCCC6)C5C4)cc3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIInChI=1S/C71H103N7O13/c1-10-77(58-27-32-84-33-28-58)63-46-57(45-61(51(63)4)67(80)72-47-62-49(2)44-50(3)73-68(62)81)54-18-22-60(23-19-54)90-43-41-88-39-37-86-35-34-85-36-38-87-40-42-89-59-20-16-53(17-21-59)24-29-76-30-25-55-26-31-78(64(55)48-76)69(82)65(56-14-12-11-13-15-56)74-66(79)52(5)75(9)70(83)91-71(6,7)8/h16-23,44-46,52,55-56,58,64-65H,10-15,24-43,47-48H2,1-9H3,(H,72,80)(H,73,81)(H,74,79)/t52-,55?,64?,65-/m0/s1
InChIKeyXACWXQZXUKHZRV-FIQHZABUSA-N
XLogP9.21
TPSA212.00 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds32
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001262.64
LogP ≤ 59.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[6-[2-[4-[2-[2-[2-[2-[2-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[6-[2-[4-[2-[2-[2-[2-[2-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[6-[2-[4-[2-[2-[2-[2-[2-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 126570486) is tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[6-[2-[4-[2-[2-[2-[2-[2-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[6-[2-[4-[2-[2-[2-[2-[2-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[6-[2-[4-[2-[2-[2-[2-[2-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is CCN(c1cc(-c2ccc(OCCOCCOCCOCCOCCOc3ccc(CCN4CCC5CCN(C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C6CCCCC6)C5C4)cc3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[6-[2-[4-[2-[2-[2-[2-[2-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The InChIKey is XACWXQZXUKHZRV-FIQHZABUSA-N. The full InChI is InChI=1S/C71H103N7O13/c1-10-77(58-27-32-84-33-28-58)63-46-57(45-61(51(63)4)67(80)72-47-62-49(2)44-50(3)73-68(62)81)54-18-22-60(23-19-54)90-43-41-88-39-37-86-35-34-85-36-38-87-40-42-89-59-20-16-53(17-21-59)24-29-76-30-25-55-26-31-78(64(55)48-76)69(82)65(56-14-12-11-13-15-56)74-66(79)52(5)75(9)70(83)91-71(6,7)8/h16-23,44-46,52,55-56,58,64-65H,10-15,24-43,47-48H2,1-9H3,(H,72,80)(H,73,81)(H,74,79)/t52-,55?,64?,65-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[6-[2-[4-[2-[2-[2-[2-[2-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[6-[2-[4-[2-[2-[2-[2-[2-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 1262.64 g/mol, XLogP of 9.21, 32 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[6-[2-[4-[2-[2-[2-[2-[2-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 126570486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).