[1-[[1-cyclohexyl-2-[(2S)-2-[4-[3-[12-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]anilino]-12-oxododecoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid

C57H75N7O10S — CID 174236835

IUPAC[1-[[1-cyclohexyl-2-[(2S)-2-[4-[3-[12-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]anilino]-12-oxododecoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid
SMILESCC(C(=O)NC(C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCCCCCCCCCCC(=O)Nc3ccc(C(=O)Nc4ccccc4NC(=O)OC(C)(C)C)cc3)c2)cs1)C1CCCCC1)N(C)C(=O)O
InChIInChI=1S/C57H75N7O10S/c1-38(63(5)56(71)72)51(67)62-49(39-22-14-13-15-23-39)54(69)64-34-21-28-47(64)53-60-46(37-75-53)50(66)41-24-20-25-43(36-41)73-35-19-12-10-8-6-7-9-11-16-29-48(65)58-42-32-30-40(31-33-42)52(68)59-44-26-17-18-27-45(44)61-55(70)74-57(2,3)4/h17-18,20,24-27,30-33,36-39,47,49H,6-16,19,21-23,28-29,34-35H2,1-5H3,(H,58,65)(H,59,68)(H,61,70)(H,62,67)(H,71,72)/t38?,47-,49?/m0/s1
InChIKeyOERQUHBNWSTBFW-GNKAMNLKSA-N
MW1050.33 g/mol
LogP11.62
Rot. Bonds25

About [1-[[1-cyclohexyl-2-[(2S)-2-[4-[3-[12-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]anilino]-12-oxododecoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid

[1-[[1-cyclohexyl-2-[(2S)-2-[4-[3-[12-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]anilino]-12-oxododecoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid (PubChem CID 174236835) has the molecular formula C57H75N7O10S and a molecular weight of 1050.33 g/mol. Its IUPAC name is [1-[[1-cyclohexyl-2-[(2S)-2-[4-[3-[12-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]anilino]-12-oxododecoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[1-[[1-cyclohexyl-2-[(2S)-2-[4-[3-[12-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]anilino]-12-oxododecoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid
PubChem CID174236835
Molecular FormulaC57H75N7O10S
Molecular Weight1050.33 g/mol
Exact Mass1049.53
IUPAC Name[1-[[1-cyclohexyl-2-[(2S)-2-[4-[3-[12-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]anilino]-12-oxododecoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid
SMILESCC(C(=O)NC(C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCCCCCCCCCCC(=O)Nc3ccc(C(=O)Nc4ccccc4NC(=O)OC(C)(C)C)cc3)c2)cs1)C1CCCCC1)N(C)C(=O)O
InChIInChI=1S/C57H75N7O10S/c1-38(63(5)56(71)72)51(67)62-49(39-22-14-13-15-23-39)54(69)64-34-21-28-47(64)53-60-46(37-75-53)50(66)41-24-20-25-43(36-41)73-35-19-12-10-8-6-7-9-11-16-29-48(65)58-42-32-30-40(31-33-42)52(68)59-44-26-17-18-27-45(44)61-55(70)74-57(2,3)4/h17-18,20,24-27,30-33,36-39,47,49H,6-16,19,21-23,28-29,34-35H2,1-5H3,(H,58,65)(H,59,68)(H,61,70)(H,62,67)(H,71,72)/t38?,47-,49?/m0/s1
InChIKeyOERQUHBNWSTBFW-GNKAMNLKSA-N
XLogP11.62
TPSA225.67 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001050.33
LogP ≤ 511.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [1-[[1-cyclohexyl-2-[(2S)-2-[4-[3-[12-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]anilino]-12-oxododecoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[[1-cyclohexyl-2-[(2S)-2-[4-[3-[12-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]anilino]-12-oxododecoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?
The IUPAC name of [1-[[1-cyclohexyl-2-[(2S)-2-[4-[3-[12-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]anilino]-12-oxododecoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid (CID 174236835) is [1-[[1-cyclohexyl-2-[(2S)-2-[4-[3-[12-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]anilino]-12-oxododecoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid.
What is the SMILES notation for [1-[[1-cyclohexyl-2-[(2S)-2-[4-[3-[12-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]anilino]-12-oxododecoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?
The canonical SMILES for [1-[[1-cyclohexyl-2-[(2S)-2-[4-[3-[12-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]anilino]-12-oxododecoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid is CC(C(=O)NC(C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCCCCCCCCCCC(=O)Nc3ccc(C(=O)Nc4ccccc4NC(=O)OC(C)(C)C)cc3)c2)cs1)C1CCCCC1)N(C)C(=O)O.
What is the InChIKey of [1-[[1-cyclohexyl-2-[(2S)-2-[4-[3-[12-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]anilino]-12-oxododecoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?
The InChIKey is OERQUHBNWSTBFW-GNKAMNLKSA-N. The full InChI is InChI=1S/C57H75N7O10S/c1-38(63(5)56(71)72)51(67)62-49(39-22-14-13-15-23-39)54(69)64-34-21-28-47(64)53-60-46(37-75-53)50(66)41-24-20-25-43(36-41)73-35-19-12-10-8-6-7-9-11-16-29-48(65)58-42-32-30-40(31-33-42)52(68)59-44-26-17-18-27-45(44)61-55(70)74-57(2,3)4/h17-18,20,24-27,30-33,36-39,47,49H,6-16,19,21-23,28-29,34-35H2,1-5H3,(H,58,65)(H,59,68)(H,61,70)(H,62,67)(H,71,72)/t38?,47-,49?/m0/s1.
What are the key properties of [1-[[1-cyclohexyl-2-[(2S)-2-[4-[3-[12-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]anilino]-12-oxododecoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?
[1-[[1-cyclohexyl-2-[(2S)-2-[4-[3-[12-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]anilino]-12-oxododecoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid has a molecular weight of 1050.33 g/mol, XLogP of 11.62, 25 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[1-cyclohexyl-2-[(2S)-2-[4-[3-[12-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]anilino]-12-oxododecoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 174236835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).