(2S)-N-[(4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(4-acetylphenoxy)-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;[(2R)-2-[[(2R,3R)-3-[(2S)-1-[(4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 6-oxo-6-phenylhexanoate;[(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-2-methylpropanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 4-acetylbenzoate;methane

C150H237N15O26 — CID 157071853

IUPAC(2S)-N-[(4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(4-acetylphenoxy)-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;[(2R)-2-[[(2R,3R)-3-[(2S)-1-[(4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 6-oxo-6-phenylhexanoate;[(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-2-methylpropanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 4-acetylbenzoate;methane
SMILESC.C.CC[C@H](C)[C@@H](C(CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)C(OC(=O)CCCCC(=O)c1ccccc1)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.CC[C@H](C)[C@@H](C(CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](COc1ccc(C(C)=O)cc1)Cc1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](OC(=O)c1ccc(C(C)=O)cc1)c1ccccc1)OC)N(C)C(=O)C(C)(C)NC(=O)[C@H](C(C)C)N(C)C
InChIInChI=1S/C52H81N5O9.C48H73N5O9.C48H75N5O8.2CH4/c1-14-35(6)47(56(11)52(63)45(33(2)3)54-51(62)46(34(4)5)55(9)10)42(64-12)32-43(59)57-31-23-28-40(57)48(65-13)36(7)50(61)53-37(8)49(39-26-19-16-20-27-39)66-44(60)30-22-21-29-41(58)38-24-17-15-18-25-38;1-15-30(4)41(52(12)47(59)48(8,9)50-45(57)40(29(2)3)51(10)11)38(60-13)28-39(55)53-27-19-22-37(53)42(61-14)31(5)44(56)49-32(6)43(35-20-17-16-18-21-35)62-46(58)36-25-23-34(24-26-36)33(7)54;1-14-32(6)44(52(11)48(58)42(30(2)3)50-47(57)43(31(4)5)51(9)10)40(59-12)28-41(55)53-26-18-21-39(53)45(60-13)33(7)46(56)49-37(27-35-19-16-15-17-20-35)29-61-38-24-22-36(23-25-38)34(8)54;;/h15-20,24-27,33-37,40,42,45-49H,14,21-23,28-32H2,1-13H3,(H,53,61)(H,54,62);16-18,20-21,23-26,29-32,37-38,40-43H,15,19,22,27-28H2,1-14H3,(H,49,56)(H,50,57);15-17,19-20,22-25,30-33,37,39-40,42-45H,14,18,21,26-29H2,1-13H3,(H,49,56)(H,50,57);2*1H4/t35-,36+,37+,40-,42?,45-,46-,47-,48+,49?;30-,31+,32+,37-,38+,40-,41-,42+,43+;32-,33+,37-,39-,40?,42-,43-,44-,45+;;/m000../s1
InChIKeyACNFMRNCIRKWSA-GLHHJCSKSA-N
MW2666.62 g/mol
LogP19.47
Rot. Bonds73

About (2S)-N-[(4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(4-acetylphenoxy)-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;[(2R)-2-[[(2R,3R)-3-[(2S)-1-[(4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 6-oxo-6-phenylhexanoate;[(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-2-methylpropanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 4-acetylbenzoate;methane

(2S)-N-[(4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(4-acetylphenoxy)-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;[(2R)-2-[[(2R,3R)-3-[(2S)-1-[(4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 6-oxo-6-phenylhexanoate;[(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-2-methylpropanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 4-acetylbenzoate;methane (PubChem CID 157071853) has the molecular formula C150H237N15O26 and a molecular weight of 2666.62 g/mol. Its IUPAC name is (2S)-N-[(4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(4-acetylphenoxy)-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;[(2R)-2-[[(2R,3R)-3-[(2S)-1-[(4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 6-oxo-6-phenylhexanoate;[(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-2-methylpropanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 4-acetylbenzoate;methane.

Molecular Properties

Compound Name(2S)-N-[(4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(4-acetylphenoxy)-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;[(2R)-2-[[(2R,3R)-3-[(2S)-1-[(4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 6-oxo-6-phenylhexanoate;[(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-2-methylpropanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 4-acetylbenzoate;methane
PubChem CID157071853
Molecular FormulaC150H237N15O26
Molecular Weight2666.62 g/mol
Exact Mass2664.77
IUPAC Name(2S)-N-[(4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(4-acetylphenoxy)-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;[(2R)-2-[[(2R,3R)-3-[(2S)-1-[(4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 6-oxo-6-phenylhexanoate;[(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-2-methylpropanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 4-acetylbenzoate;methane
SMILESC.C.CC[C@H](C)[C@@H](C(CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)C(OC(=O)CCCCC(=O)c1ccccc1)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.CC[C@H](C)[C@@H](C(CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](COc1ccc(C(C)=O)cc1)Cc1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](OC(=O)c1ccc(C(C)=O)cc1)c1ccccc1)OC)N(C)C(=O)C(C)(C)NC(=O)[C@H](C(C)C)N(C)C
InChIInChI=1S/C52H81N5O9.C48H73N5O9.C48H75N5O8.2CH4/c1-14-35(6)47(56(11)52(63)45(33(2)3)54-51(62)46(34(4)5)55(9)10)42(64-12)32-43(59)57-31-23-28-40(57)48(65-13)36(7)50(61)53-37(8)49(39-26-19-16-20-27-39)66-44(60)30-22-21-29-41(58)38-24-17-15-18-25-38;1-15-30(4)41(52(12)47(59)48(8,9)50-45(57)40(29(2)3)51(10)11)38(60-13)28-39(55)53-27-19-22-37(53)42(61-14)31(5)44(56)49-32(6)43(35-20-17-16-18-21-35)62-46(58)36-25-23-34(24-26-36)33(7)54;1-14-32(6)44(52(11)48(58)42(30(2)3)50-47(57)43(31(4)5)51(9)10)40(59-12)28-41(55)53-26-18-21-39(53)45(60-13)33(7)46(56)49-37(27-35-19-16-15-17-20-35)29-61-38-24-22-36(23-25-38)34(8)54;;/h15-20,24-27,33-37,40,42,45-49H,14,21-23,28-32H2,1-13H3,(H,53,61)(H,54,62);16-18,20-21,23-26,29-32,37-38,40-43H,15,19,22,27-28H2,1-14H3,(H,49,56)(H,50,57);15-17,19-20,22-25,30-33,37,39-40,42-45H,14,18,21,26-29H2,1-13H3,(H,49,56)(H,50,57);2*1H4/t35-,36+,37+,40-,42?,45-,46-,47-,48+,49?;30-,31+,32+,37-,38+,40-,41-,42+,43+;32-,33+,37-,39-,40?,42-,43-,44-,45+;;/m000../s1
InChIKeyACNFMRNCIRKWSA-GLHHJCSKSA-N
XLogP19.47
TPSA474.60 Ų
H-Bond Donors6
H-Bond Acceptors29
Rotatable Bonds73
Heavy Atoms191
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002666.62
LogP ≤ 519.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze (2S)-N-[(4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(4-acetylphenoxy)-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;[(2R)-2-[[(2R,3R)-3-[(2S)-1-[(4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 6-oxo-6-phenylhexanoate;[(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-2-methylpropanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 4-acetylbenzoate;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(4-acetylphenoxy)-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;[(2R)-2-[[(2R,3R)-3-[(2S)-1-[(4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 6-oxo-6-phenylhexanoate;[(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-2-methylpropanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 4-acetylbenzoate;methane?
The IUPAC name of (2S)-N-[(4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(4-acetylphenoxy)-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;[(2R)-2-[[(2R,3R)-3-[(2S)-1-[(4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 6-oxo-6-phenylhexanoate;[(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-2-methylpropanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 4-acetylbenzoate;methane (CID 157071853) is (2S)-N-[(4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(4-acetylphenoxy)-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;[(2R)-2-[[(2R,3R)-3-[(2S)-1-[(4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 6-oxo-6-phenylhexanoate;[(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-2-methylpropanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 4-acetylbenzoate;methane.
What is the SMILES notation for (2S)-N-[(4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(4-acetylphenoxy)-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;[(2R)-2-[[(2R,3R)-3-[(2S)-1-[(4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 6-oxo-6-phenylhexanoate;[(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-2-methylpropanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 4-acetylbenzoate;methane?
The canonical SMILES for (2S)-N-[(4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(4-acetylphenoxy)-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;[(2R)-2-[[(2R,3R)-3-[(2S)-1-[(4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 6-oxo-6-phenylhexanoate;[(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-2-methylpropanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 4-acetylbenzoate;methane is C.C.CC[C@H](C)[C@@H](C(CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)C(OC(=O)CCCCC(=O)c1ccccc1)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.CC[C@H](C)[C@@H](C(CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](COc1ccc(C(C)=O)cc1)Cc1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](OC(=O)c1ccc(C(C)=O)cc1)c1ccccc1)OC)N(C)C(=O)C(C)(C)NC(=O)[C@H](C(C)C)N(C)C.
What is the InChIKey of (2S)-N-[(4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(4-acetylphenoxy)-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;[(2R)-2-[[(2R,3R)-3-[(2S)-1-[(4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 6-oxo-6-phenylhexanoate;[(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-2-methylpropanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 4-acetylbenzoate;methane?
The InChIKey is ACNFMRNCIRKWSA-GLHHJCSKSA-N. The full InChI is InChI=1S/C52H81N5O9.C48H73N5O9.C48H75N5O8.2CH4/c1-14-35(6)47(56(11)52(63)45(33(2)3)54-51(62)46(34(4)5)55(9)10)42(64-12)32-43(59)57-31-23-28-40(57)48(65-13)36(7)50(61)53-37(8)49(39-26-19-16-20-27-39)66-44(60)30-22-21-29-41(58)38-24-17-15-18-25-38;1-15-30(4)41(52(12)47(59)48(8,9)50-45(57)40(29(2)3)51(10)11)38(60-13)28-39(55)53-27-19-22-37(53)42(61-14)31(5)44(56)49-32(6)43(35-20-17-16-18-21-35)62-46(58)36-25-23-34(24-26-36)33(7)54;1-14-32(6)44(52(11)48(58)42(30(2)3)50-47(57)43(31(4)5)51(9)10)40(59-12)28-41(55)53-26-18-21-39(53)45(60-13)33(7)46(56)49-37(27-35-19-16-15-17-20-35)29-61-38-24-22-36(23-25-38)34(8)54;;/h15-20,24-27,33-37,40,42,45-49H,14,21-23,28-32H2,1-13H3,(H,53,61)(H,54,62);16-18,20-21,23-26,29-32,37-38,40-43H,15,19,22,27-28H2,1-14H3,(H,49,56)(H,50,57);15-17,19-20,22-25,30-33,37,39-40,42-45H,14,18,21,26-29H2,1-13H3,(H,49,56)(H,50,57);2*1H4/t35-,36+,37+,40-,42?,45-,46-,47-,48+,49?;30-,31+,32+,37-,38+,40-,41-,42+,43+;32-,33+,37-,39-,40?,42-,43-,44-,45+;;/m000../s1.
What are the key properties of (2S)-N-[(4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(4-acetylphenoxy)-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;[(2R)-2-[[(2R,3R)-3-[(2S)-1-[(4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 6-oxo-6-phenylhexanoate;[(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-2-methylpropanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 4-acetylbenzoate;methane?
(2S)-N-[(4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(4-acetylphenoxy)-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;[(2R)-2-[[(2R,3R)-3-[(2S)-1-[(4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 6-oxo-6-phenylhexanoate;[(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-2-methylpropanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 4-acetylbenzoate;methane has a molecular weight of 2666.62 g/mol, XLogP of 19.47, 73 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(4-acetylphenoxy)-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;[(2R)-2-[[(2R,3R)-3-[(2S)-1-[(4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 6-oxo-6-phenylhexanoate;[(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-2-methylpropanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 4-acetylbenzoate;methane is sourced from PubChem (CID 157071853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).