5-amino-N-[1-[2-[3-[(3-hydroxy-1-phenylbut-3-en-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-4-oxo-2-propan-2-ylhexanamide;4-(3-aminooxetan-3-yl)-N-[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxo-6-phenylhexyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide;methane;methyl 2-[[3-[1-[4-[(5-amino-5-methyl-4-oxo-2-propan-2-ylhexanoyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[5-methyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanethioyl]amino]-3-phenylpropanoate

C157H259N15O29S — CID 161484974

IUPAC5-amino-N-[1-[2-[3-[(3-hydroxy-1-phenylbut-3-en-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-4-oxo-2-propan-2-ylhexanamide;4-(3-aminooxetan-3-yl)-N-[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxo-6-phenylhexyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide;methane;methyl 2-[[3-[1-[4-[(5-amino-5-methyl-4-oxo-2-propan-2-ylhexanoyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[5-methyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanethioyl]amino]-3-phenylpropanoate
SMILESC.C=C(O)C(Cc1ccccc1)NC(=O)C(C)C(OC)C1CCCN1C(=O)CC(OC)C(C(C)CC)N(C)C(=O)C(CC(=O)C(C)(C)N)C(C)C.CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)CCCc1ccccc1)OC)N(C)C(=O)C(CC(=O)C1(N)COC1)C(C)C.CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)C(=O)OC)OC)N(C)C(=O)C(CC(=O)C(C)(C)N)C(C)C.CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=S)NC(Cc1ccccc1)C(=O)OC)OC)N(C)C(=O)C(CC(=O)C(C)(C)NC)C(C)C
InChIInChI=1S/C40H66N4O7S.C39H64N4O8.C39H64N4O7.C38H61N3O7.CH4/c1-13-26(4)35(43(9)38(47)29(25(2)3)23-33(45)40(6,7)41-8)32(49-10)24-34(46)44-21-17-20-31(44)36(50-11)27(5)37(52)42-30(39(48)51-12)22-28-18-15-14-16-19-28;1-12-25(4)34(42(8)37(47)28(24(2)3)22-32(44)39(6,7)40)31(49-9)23-33(45)43-20-16-19-30(43)35(50-10)26(5)36(46)41-29(38(48)51-11)21-27-17-14-13-15-18-27;1-12-25(4)35(42(9)38(48)29(24(2)3)22-33(45)39(7,8)40)32(49-10)23-34(46)43-20-16-19-31(43)36(50-11)26(5)37(47)41-30(27(6)44)21-28-17-14-13-15-18-28;1-9-26(4)35(40(6)37(45)29(25(2)3)21-33(43)38(39)23-48-24-38)32(46-7)22-34(44)41-20-14-18-30(41)36(47-8)27(5)31(42)19-13-17-28-15-11-10-12-16-28;/h14-16,18-19,25-27,29-32,35-36,41H,13,17,20-24H2,1-12H3,(H,42,52);13-15,17-18,24-26,28-31,34-35H,12,16,19-23,40H2,1-11H3,(H,41,46);13-15,17-18,24-26,29-32,35-36,44H,6,12,16,19-23,40H2,1-5,7-11H3,(H,41,47);10-12,15-16,25-27,29-30,32,35-36H,9,13-14,17-24,39H2,1-8H3;1H4
InChIKeyWEVZPSSMYGLAJK-UHFFFAOYSA-N
MW2852.94 g/mol
LogP18.38
Rot. Bonds81

About 5-amino-N-[1-[2-[3-[(3-hydroxy-1-phenylbut-3-en-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-4-oxo-2-propan-2-ylhexanamide;4-(3-aminooxetan-3-yl)-N-[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxo-6-phenylhexyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide;methane;methyl 2-[[3-[1-[4-[(5-amino-5-methyl-4-oxo-2-propan-2-ylhexanoyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[5-methyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanethioyl]amino]-3-phenylpropanoate

5-amino-N-[1-[2-[3-[(3-hydroxy-1-phenylbut-3-en-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-4-oxo-2-propan-2-ylhexanamide;4-(3-aminooxetan-3-yl)-N-[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxo-6-phenylhexyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide;methane;methyl 2-[[3-[1-[4-[(5-amino-5-methyl-4-oxo-2-propan-2-ylhexanoyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[5-methyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanethioyl]amino]-3-phenylpropanoate (PubChem CID 161484974) has the molecular formula C157H259N15O29S and a molecular weight of 2852.94 g/mol. Its IUPAC name is 5-amino-N-[1-[2-[3-[(3-hydroxy-1-phenylbut-3-en-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-4-oxo-2-propan-2-ylhexanamide;4-(3-aminooxetan-3-yl)-N-[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxo-6-phenylhexyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide;methane;methyl 2-[[3-[1-[4-[(5-amino-5-methyl-4-oxo-2-propan-2-ylhexanoyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[5-methyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanethioyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Name5-amino-N-[1-[2-[3-[(3-hydroxy-1-phenylbut-3-en-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-4-oxo-2-propan-2-ylhexanamide;4-(3-aminooxetan-3-yl)-N-[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxo-6-phenylhexyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide;methane;methyl 2-[[3-[1-[4-[(5-amino-5-methyl-4-oxo-2-propan-2-ylhexanoyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[5-methyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanethioyl]amino]-3-phenylpropanoate
PubChem CID161484974
Molecular FormulaC157H259N15O29S
Molecular Weight2852.94 g/mol
Exact Mass2850.90
IUPAC Name5-amino-N-[1-[2-[3-[(3-hydroxy-1-phenylbut-3-en-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-4-oxo-2-propan-2-ylhexanamide;4-(3-aminooxetan-3-yl)-N-[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxo-6-phenylhexyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide;methane;methyl 2-[[3-[1-[4-[(5-amino-5-methyl-4-oxo-2-propan-2-ylhexanoyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[5-methyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanethioyl]amino]-3-phenylpropanoate
SMILESC.C=C(O)C(Cc1ccccc1)NC(=O)C(C)C(OC)C1CCCN1C(=O)CC(OC)C(C(C)CC)N(C)C(=O)C(CC(=O)C(C)(C)N)C(C)C.CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)CCCc1ccccc1)OC)N(C)C(=O)C(CC(=O)C1(N)COC1)C(C)C.CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)C(=O)OC)OC)N(C)C(=O)C(CC(=O)C(C)(C)N)C(C)C.CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=S)NC(Cc1ccccc1)C(=O)OC)OC)N(C)C(=O)C(CC(=O)C(C)(C)NC)C(C)C
InChIInChI=1S/C40H66N4O7S.C39H64N4O8.C39H64N4O7.C38H61N3O7.CH4/c1-13-26(4)35(43(9)38(47)29(25(2)3)23-33(45)40(6,7)41-8)32(49-10)24-34(46)44-21-17-20-31(44)36(50-11)27(5)37(52)42-30(39(48)51-12)22-28-18-15-14-16-19-28;1-12-25(4)34(42(8)37(47)28(24(2)3)22-32(44)39(6,7)40)31(49-9)23-33(45)43-20-16-19-30(43)35(50-10)26(5)36(46)41-29(38(48)51-11)21-27-17-14-13-15-18-27;1-12-25(4)35(42(9)38(48)29(24(2)3)22-33(45)39(7,8)40)32(49-10)23-34(46)43-20-16-19-31(43)36(50-11)26(5)37(47)41-30(27(6)44)21-28-17-14-13-15-18-28;1-9-26(4)35(40(6)37(45)29(25(2)3)21-33(43)38(39)23-48-24-38)32(46-7)22-34(44)41-20-14-18-30(41)36(47-8)27(5)31(42)19-13-17-28-15-11-10-12-16-28;/h14-16,18-19,25-27,29-32,35-36,41H,13,17,20-24H2,1-12H3,(H,42,52);13-15,17-18,24-26,28-31,34-35H,12,16,19-23,40H2,1-11H3,(H,41,46);13-15,17-18,24-26,29-32,35-36,44H,6,12,16,19-23,40H2,1-5,7-11H3,(H,41,47);10-12,15-16,25-27,29-30,32,35-36H,9,13-14,17-24,39H2,1-8H3;1H4
InChIKeyWEVZPSSMYGLAJK-UHFFFAOYSA-N
XLogP18.38
TPSA564.05 Ų
H-Bond Donors8
H-Bond Acceptors34
Rotatable Bonds81
Heavy Atoms202
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002852.94
LogP ≤ 518.38
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-amino-N-[1-[2-[3-[(3-hydroxy-1-phenylbut-3-en-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-4-oxo-2-propan-2-ylhexanamide;4-(3-aminooxetan-3-yl)-N-[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxo-6-phenylhexyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide;methane;methyl 2-[[3-[1-[4-[(5-amino-5-methyl-4-oxo-2-propan-2-ylhexanoyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[5-methyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanethioyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

(2S)-4-(3-aminooxetan-3-yl)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide
CID 161484980
4-(3-aminooxetan-3-yl)-N-[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxo-6-phenylhexyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide
CID 161484975
methyl 2-[[3-[1-[4-[[5-(dimethylamino)-5-methyl-4-oxo-2-propan-2-ylhexanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 158859175
N-[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide
CID 157319293
methyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-(3-aminooxetan-3-yl)-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate
CID 160522947
methyl 2-[[(2R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanethioyl]amino]-3-phenylpropanoate
CID 155471241
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-5-(dimethylamino)-5-methyl-4-oxo-2-propan-2-ylhexanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 160522949
methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(2R)-2-methylpyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 161137352
(2S,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-5-methyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid
CID 159212800
methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[(2-amino-2-methylpropanoyl)amino]propanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 134548767
(2S)-5-amino-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-4-oxo-2-propan-2-ylhexanamide;(2S)-6-amino-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5,5-trimethyl-4-oxo-2-propan-2-ylhexanamide;(2S)-5-amino-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(quinolin-6-ylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-4-oxo-2-propan-2-ylhexanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-3-hydroxy-1-phenylbut-3-en-2-yl]amino]-1-methoxy-2-methyl-3-sulfanylidenepropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide;methane;(2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]-3-sulfanylidenepropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide
CID 161354201
methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 166697471

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[1-[2-[3-[(3-hydroxy-1-phenylbut-3-en-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-4-oxo-2-propan-2-ylhexanamide;4-(3-aminooxetan-3-yl)-N-[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxo-6-phenylhexyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide;methane;methyl 2-[[3-[1-[4-[(5-amino-5-methyl-4-oxo-2-propan-2-ylhexanoyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[5-methyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanethioyl]amino]-3-phenylpropanoate?
The IUPAC name of 5-amino-N-[1-[2-[3-[(3-hydroxy-1-phenylbut-3-en-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-4-oxo-2-propan-2-ylhexanamide;4-(3-aminooxetan-3-yl)-N-[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxo-6-phenylhexyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide;methane;methyl 2-[[3-[1-[4-[(5-amino-5-methyl-4-oxo-2-propan-2-ylhexanoyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[5-methyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanethioyl]amino]-3-phenylpropanoate (CID 161484974) is 5-amino-N-[1-[2-[3-[(3-hydroxy-1-phenylbut-3-en-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-4-oxo-2-propan-2-ylhexanamide;4-(3-aminooxetan-3-yl)-N-[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxo-6-phenylhexyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide;methane;methyl 2-[[3-[1-[4-[(5-amino-5-methyl-4-oxo-2-propan-2-ylhexanoyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[5-methyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanethioyl]amino]-3-phenylpropanoate.
What is the SMILES notation for 5-amino-N-[1-[2-[3-[(3-hydroxy-1-phenylbut-3-en-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-4-oxo-2-propan-2-ylhexanamide;4-(3-aminooxetan-3-yl)-N-[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxo-6-phenylhexyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide;methane;methyl 2-[[3-[1-[4-[(5-amino-5-methyl-4-oxo-2-propan-2-ylhexanoyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[5-methyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanethioyl]amino]-3-phenylpropanoate?
The canonical SMILES for 5-amino-N-[1-[2-[3-[(3-hydroxy-1-phenylbut-3-en-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-4-oxo-2-propan-2-ylhexanamide;4-(3-aminooxetan-3-yl)-N-[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxo-6-phenylhexyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide;methane;methyl 2-[[3-[1-[4-[(5-amino-5-methyl-4-oxo-2-propan-2-ylhexanoyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[5-methyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanethioyl]amino]-3-phenylpropanoate is C.C=C(O)C(Cc1ccccc1)NC(=O)C(C)C(OC)C1CCCN1C(=O)CC(OC)C(C(C)CC)N(C)C(=O)C(CC(=O)C(C)(C)N)C(C)C.CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)CCCc1ccccc1)OC)N(C)C(=O)C(CC(=O)C1(N)COC1)C(C)C.CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)C(=O)OC)OC)N(C)C(=O)C(CC(=O)C(C)(C)N)C(C)C.CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=S)NC(Cc1ccccc1)C(=O)OC)OC)N(C)C(=O)C(CC(=O)C(C)(C)NC)C(C)C.
What is the InChIKey of 5-amino-N-[1-[2-[3-[(3-hydroxy-1-phenylbut-3-en-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-4-oxo-2-propan-2-ylhexanamide;4-(3-aminooxetan-3-yl)-N-[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxo-6-phenylhexyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide;methane;methyl 2-[[3-[1-[4-[(5-amino-5-methyl-4-oxo-2-propan-2-ylhexanoyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[5-methyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanethioyl]amino]-3-phenylpropanoate?
The InChIKey is WEVZPSSMYGLAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H66N4O7S.C39H64N4O8.C39H64N4O7.C38H61N3O7.CH4/c1-13-26(4)35(43(9)38(47)29(25(2)3)23-33(45)40(6,7)41-8)32(49-10)24-34(46)44-21-17-20-31(44)36(50-11)27(5)37(52)42-30(39(48)51-12)22-28-18-15-14-16-19-28;1-12-25(4)34(42(8)37(47)28(24(2)3)22-32(44)39(6,7)40)31(49-9)23-33(45)43-20-16-19-30(43)35(50-10)26(5)36(46)41-29(38(48)51-11)21-27-17-14-13-15-18-27;1-12-25(4)35(42(9)38(48)29(24(2)3)22-33(45)39(7,8)40)32(49-10)23-34(46)43-20-16-19-31(43)36(50-11)26(5)37(47)41-30(27(6)44)21-28-17-14-13-15-18-28;1-9-26(4)35(40(6)37(45)29(25(2)3)21-33(43)38(39)23-48-24-38)32(46-7)22-34(44)41-20-14-18-30(41)36(47-8)27(5)31(42)19-13-17-28-15-11-10-12-16-28;/h14-16,18-19,25-27,29-32,35-36,41H,13,17,20-24H2,1-12H3,(H,42,52);13-15,17-18,24-26,28-31,34-35H,12,16,19-23,40H2,1-11H3,(H,41,46);13-15,17-18,24-26,29-32,35-36,44H,6,12,16,19-23,40H2,1-5,7-11H3,(H,41,47);10-12,15-16,25-27,29-30,32,35-36H,9,13-14,17-24,39H2,1-8H3;1H4.
What are the key properties of 5-amino-N-[1-[2-[3-[(3-hydroxy-1-phenylbut-3-en-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-4-oxo-2-propan-2-ylhexanamide;4-(3-aminooxetan-3-yl)-N-[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxo-6-phenylhexyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide;methane;methyl 2-[[3-[1-[4-[(5-amino-5-methyl-4-oxo-2-propan-2-ylhexanoyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[5-methyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanethioyl]amino]-3-phenylpropanoate?
5-amino-N-[1-[2-[3-[(3-hydroxy-1-phenylbut-3-en-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-4-oxo-2-propan-2-ylhexanamide;4-(3-aminooxetan-3-yl)-N-[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxo-6-phenylhexyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide;methane;methyl 2-[[3-[1-[4-[(5-amino-5-methyl-4-oxo-2-propan-2-ylhexanoyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[5-methyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanethioyl]amino]-3-phenylpropanoate has a molecular weight of 2852.94 g/mol, XLogP of 18.38, 81 rotatable bonds, 8 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[1-[2-[3-[(3-hydroxy-1-phenylbut-3-en-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-4-oxo-2-propan-2-ylhexanamide;4-(3-aminooxetan-3-yl)-N-[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxo-6-phenylhexyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide;methane;methyl 2-[[3-[1-[4-[(5-amino-5-methyl-4-oxo-2-propan-2-ylhexanoyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[5-methyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanethioyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 161484974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).