[(2S)-1-[[(1S)-2-[(2S)-2-[4-[4-[2-[2-[2-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]anilino]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid

C58H70ClN7O9S — CID 126511628

IUPAC[(2S)-1-[[(1S)-2-[(2S)-2-[4-[4-[2-[2-[2-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]anilino]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid
SMILESC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(OCCOCCOCCNc3ccc(C(=O)NC4C(C)(C)C(Oc5ccc(C#N)c(Cl)c5)C4(C)C)cc3)c3ccccc23)cs1)C1CCCCC1)N(C)C(=O)O
InChIInChI=1S/C58H70ClN7O9S/c1-36(65(6)56(70)71)50(67)63-49(37-13-8-7-9-14-37)53(69)66-27-12-17-47(66)52-62-46(35-76-52)43-24-25-48(44-16-11-10-15-42(43)44)74-32-31-73-30-29-72-28-26-61-40-21-18-38(19-22-40)51(68)64-54-57(2,3)55(58(54,4)5)75-41-23-20-39(34-60)45(59)33-41/h10-11,15-16,18-25,33,35-37,47,49,54-55,61H,7-9,12-14,17,26-32H2,1-6H3,(H,63,67)(H,64,68)(H,70,71)/t36-,47-,49-,54?,55?/m0/s1
InChIKeyJOVWNTRXKXVOJF-LTQPTMNCSA-N
MW1076.76 g/mol
LogP10.35
Rot. Bonds22

About [(2S)-1-[[(1S)-2-[(2S)-2-[4-[4-[2-[2-[2-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]anilino]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid

[(2S)-1-[[(1S)-2-[(2S)-2-[4-[4-[2-[2-[2-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]anilino]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid (PubChem CID 126511628) has the molecular formula C58H70ClN7O9S and a molecular weight of 1076.76 g/mol. Its IUPAC name is [(2S)-1-[[(1S)-2-[(2S)-2-[4-[4-[2-[2-[2-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]anilino]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[(2S)-1-[[(1S)-2-[(2S)-2-[4-[4-[2-[2-[2-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]anilino]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid
PubChem CID126511628
Molecular FormulaC58H70ClN7O9S
Molecular Weight1076.76 g/mol
Exact Mass1075.46
IUPAC Name[(2S)-1-[[(1S)-2-[(2S)-2-[4-[4-[2-[2-[2-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]anilino]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid
SMILESC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(OCCOCCOCCNc3ccc(C(=O)NC4C(C)(C)C(Oc5ccc(C#N)c(Cl)c5)C4(C)C)cc3)c3ccccc23)cs1)C1CCCCC1)N(C)C(=O)O
InChIInChI=1S/C58H70ClN7O9S/c1-36(65(6)56(70)71)50(67)63-49(37-13-8-7-9-14-37)53(69)66-27-12-17-47(66)52-62-46(35-76-52)43-24-25-48(44-16-11-10-15-42(43)44)74-32-31-73-30-29-72-28-26-61-40-21-18-38(19-22-40)51(68)64-54-57(2,3)55(58(54,4)5)75-41-23-20-39(34-60)45(59)33-41/h10-11,15-16,18-25,33,35-37,47,49,54-55,61H,7-9,12-14,17,26-32H2,1-6H3,(H,63,67)(H,64,68)(H,70,71)/t36-,47-,49-,54?,55?/m0/s1
InChIKeyJOVWNTRXKXVOJF-LTQPTMNCSA-N
XLogP10.35
TPSA204.68 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001076.76
LogP ≤ 510.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2S)-1-[[(1S)-2-[(2S)-2-[4-[4-[2-[2-[2-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]anilino]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1S)-2-[(2S)-2-[4-[4-[2-[2-[2-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]anilino]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?
The IUPAC name of [(2S)-1-[[(1S)-2-[(2S)-2-[4-[4-[2-[2-[2-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]anilino]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid (CID 126511628) is [(2S)-1-[[(1S)-2-[(2S)-2-[4-[4-[2-[2-[2-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]anilino]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid.
What is the SMILES notation for [(2S)-1-[[(1S)-2-[(2S)-2-[4-[4-[2-[2-[2-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]anilino]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?
The canonical SMILES for [(2S)-1-[[(1S)-2-[(2S)-2-[4-[4-[2-[2-[2-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]anilino]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid is C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(OCCOCCOCCNc3ccc(C(=O)NC4C(C)(C)C(Oc5ccc(C#N)c(Cl)c5)C4(C)C)cc3)c3ccccc23)cs1)C1CCCCC1)N(C)C(=O)O.
What is the InChIKey of [(2S)-1-[[(1S)-2-[(2S)-2-[4-[4-[2-[2-[2-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]anilino]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?
The InChIKey is JOVWNTRXKXVOJF-LTQPTMNCSA-N. The full InChI is InChI=1S/C58H70ClN7O9S/c1-36(65(6)56(70)71)50(67)63-49(37-13-8-7-9-14-37)53(69)66-27-12-17-47(66)52-62-46(35-76-52)43-24-25-48(44-16-11-10-15-42(43)44)74-32-31-73-30-29-72-28-26-61-40-21-18-38(19-22-40)51(68)64-54-57(2,3)55(58(54,4)5)75-41-23-20-39(34-60)45(59)33-41/h10-11,15-16,18-25,33,35-37,47,49,54-55,61H,7-9,12-14,17,26-32H2,1-6H3,(H,63,67)(H,64,68)(H,70,71)/t36-,47-,49-,54?,55?/m0/s1.
What are the key properties of [(2S)-1-[[(1S)-2-[(2S)-2-[4-[4-[2-[2-[2-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]anilino]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?
[(2S)-1-[[(1S)-2-[(2S)-2-[4-[4-[2-[2-[2-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]anilino]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid has a molecular weight of 1076.76 g/mol, XLogP of 10.35, 22 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(1S)-2-[(2S)-2-[4-[4-[2-[2-[2-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]anilino]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 126511628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).