16-amino-N-[2-[[4-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-4-oxobutyl]disulfanyl]ethyl]hexadecanamide;16-azido-N-[2-[[4-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-4-oxobutyl]disulfanyl]ethyl]hexadecanamide;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxohexanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid

C169H210F9N28O32S4+ — CID 136611150

IUPAC16-amino-N-[2-[[4-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-4-oxobutyl]disulfanyl]ethyl]hexadecanamide;16-azido-N-[2-[[4-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-4-oxobutyl]disulfanyl]ethyl]hexadecanamide;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxohexanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid
SMILESCC(C)C(=O)Nc1nc2ncc(CN(C(=O)C(F)(F)F)c3ccc(C(=O)O)cc3)nc2c(=O)[nH]1.COC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(N(Cc2cnc3nc(NC(=O)C(C)C)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.COC(=O)[C@H](CCC(C)=O)NC(=O)c1ccc(N(Cc2cnc3nc(NC(=O)C(C)C)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)CCCSSCCNC(=O)CCCCCCCCCCCCCCCN=[N+]=[N-])(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)CCCSSCCNC(=O)CCCCCCC[CH+]CCCCCCCN)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C48H69N5O6S2.C48H69N3O6S2.C27H28F3N7O7.C26H26F3N7O8.C20H17F3N6O5/c1-57-44-28-24-40(25-29-44)48(39-20-15-14-16-21-39,41-26-30-45(58-2)31-27-41)59-38-42-36-43(54)37-53(42)47(56)23-19-34-60-61-35-33-50-46(55)22-17-12-10-8-6-4-3-5-7-9-11-13-18-32-51-52-49;1-55-44-28-24-40(25-29-44)48(39-20-15-14-16-21-39,41-26-30-45(56-2)31-27-41)57-38-42-36-43(52)37-51(42)47(54)23-19-34-58-59-35-33-50-46(53)22-17-12-10-8-6-4-3-5-7-9-11-13-18-32-49;1-13(2)21(39)35-26-34-20-19(23(41)36-26)32-16(11-31-20)12-37(25(43)27(28,29)30)17-8-6-15(7-9-17)22(40)33-18(24(42)44-4)10-5-14(3)38;1-12(2)20(39)34-25-33-19-18(22(41)35-25)31-14(10-30-19)11-36(24(43)26(27,28)29)15-6-4-13(5-7-15)21(40)32-16(23(42)44-3)8-9-17(37)38;1-9(2)15(30)27-19-26-14-13(16(31)28-19)25-11(7-24-14)8-29(18(34)20(21,22)23)12-5-3-10(4-6-12)17(32)33/h14-16,20-21,24-31,42-43,54H,3-13,17-19,22-23,32-38H2,1-2H3,(H,50,55);3,14-16,20-21,24-31,42-43,52H,4-13,17-19,22-23,32-38,49H2,1-2H3;6-9,11,13,18H,5,10,12H2,1-4H3,(H,33,40)(H2,31,34,35,36,39,41);4-7,10,12,16H,8-9,11H2,1-3H3,(H,32,40)(H,37,38)(H2,30,33,34,35,39,41);3-7,9H,8H2,1-2H3,(H,32,33)(H2,24,26,27,28,30,31)/p+1/t2*42-,43+;18-;16-;/m0000./s1
InChIKeyLSZKLQZLRLXHPE-OJFOXRCDSA-O
MW3444.95 g/mol
LogP26.19
Rot. Bonds91

About 16-amino-N-[2-[[4-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-4-oxobutyl]disulfanyl]ethyl]hexadecanamide;16-azido-N-[2-[[4-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-4-oxobutyl]disulfanyl]ethyl]hexadecanamide;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxohexanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid

16-amino-N-[2-[[4-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-4-oxobutyl]disulfanyl]ethyl]hexadecanamide;16-azido-N-[2-[[4-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-4-oxobutyl]disulfanyl]ethyl]hexadecanamide;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxohexanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid (PubChem CID 136611150) has the molecular formula C169H210F9N28O32S4+ and a molecular weight of 3444.95 g/mol. Its IUPAC name is 16-amino-N-[2-[[4-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-4-oxobutyl]disulfanyl]ethyl]hexadecanamide;16-azido-N-[2-[[4-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-4-oxobutyl]disulfanyl]ethyl]hexadecanamide;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxohexanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid.

Molecular Properties

Compound Name16-amino-N-[2-[[4-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-4-oxobutyl]disulfanyl]ethyl]hexadecanamide;16-azido-N-[2-[[4-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-4-oxobutyl]disulfanyl]ethyl]hexadecanamide;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxohexanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid
PubChem CID136611150
Molecular FormulaC169H210F9N28O32S4+
Molecular Weight3444.95 g/mol
Exact Mass3442.44
IUPAC Name16-amino-N-[2-[[4-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-4-oxobutyl]disulfanyl]ethyl]hexadecanamide;16-azido-N-[2-[[4-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-4-oxobutyl]disulfanyl]ethyl]hexadecanamide;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxohexanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid
SMILESCC(C)C(=O)Nc1nc2ncc(CN(C(=O)C(F)(F)F)c3ccc(C(=O)O)cc3)nc2c(=O)[nH]1.COC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(N(Cc2cnc3nc(NC(=O)C(C)C)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.COC(=O)[C@H](CCC(C)=O)NC(=O)c1ccc(N(Cc2cnc3nc(NC(=O)C(C)C)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)CCCSSCCNC(=O)CCCCCCCCCCCCCCCN=[N+]=[N-])(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)CCCSSCCNC(=O)CCCCCCC[CH+]CCCCCCCN)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C48H69N5O6S2.C48H69N3O6S2.C27H28F3N7O7.C26H26F3N7O8.C20H17F3N6O5/c1-57-44-28-24-40(25-29-44)48(39-20-15-14-16-21-39,41-26-30-45(58-2)31-27-41)59-38-42-36-43(54)37-53(42)47(56)23-19-34-60-61-35-33-50-46(55)22-17-12-10-8-6-4-3-5-7-9-11-13-18-32-51-52-49;1-55-44-28-24-40(25-29-44)48(39-20-15-14-16-21-39,41-26-30-45(56-2)31-27-41)57-38-42-36-43(52)37-51(42)47(54)23-19-34-58-59-35-33-50-46(53)22-17-12-10-8-6-4-3-5-7-9-11-13-18-32-49;1-13(2)21(39)35-26-34-20-19(23(41)36-26)32-16(11-31-20)12-37(25(43)27(28,29)30)17-8-6-15(7-9-17)22(40)33-18(24(42)44-4)10-5-14(3)38;1-12(2)20(39)34-25-33-19-18(22(41)35-25)31-14(10-30-19)11-36(24(43)26(27,28)29)15-6-4-13(5-7-15)21(40)32-16(23(42)44-3)8-9-17(37)38;1-9(2)15(30)27-19-26-14-13(16(31)28-19)25-11(7-24-14)8-29(18(34)20(21,22)23)12-5-3-10(4-6-12)17(32)33/h14-16,20-21,24-31,42-43,54H,3-13,17-19,22-23,32-38H2,1-2H3,(H,50,55);3,14-16,20-21,24-31,42-43,52H,4-13,17-19,22-23,32-38,49H2,1-2H3;6-9,11,13,18H,5,10,12H2,1-4H3,(H,33,40)(H2,31,34,35,36,39,41);4-7,10,12,16H,8-9,11H2,1-3H3,(H,32,40)(H,37,38)(H2,30,33,34,35,39,41);3-7,9H,8H2,1-2H3,(H,32,33)(H2,24,26,27,28,30,31)/p+1/t2*42-,43+;18-;16-;/m0000./s1
InChIKeyLSZKLQZLRLXHPE-OJFOXRCDSA-O
XLogP26.19
TPSA834.73 Ų
H-Bond Donors15
H-Bond Acceptors45
Rotatable Bonds91
Heavy Atoms242
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003444.95
LogP ≤ 526.19
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 16-amino-N-[2-[[4-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-4-oxobutyl]disulfanyl]ethyl]hexadecanamide;16-azido-N-[2-[[4-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-4-oxobutyl]disulfanyl]ethyl]hexadecanamide;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxohexanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-amino-N-[2-[[4-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-4-oxobutyl]disulfanyl]ethyl]hexadecanamide;16-azido-N-[2-[[4-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-4-oxobutyl]disulfanyl]ethyl]hexadecanamide;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxohexanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid?
The IUPAC name of 16-amino-N-[2-[[4-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-4-oxobutyl]disulfanyl]ethyl]hexadecanamide;16-azido-N-[2-[[4-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-4-oxobutyl]disulfanyl]ethyl]hexadecanamide;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxohexanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid (CID 136611150) is 16-amino-N-[2-[[4-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-4-oxobutyl]disulfanyl]ethyl]hexadecanamide;16-azido-N-[2-[[4-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-4-oxobutyl]disulfanyl]ethyl]hexadecanamide;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxohexanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid.
What is the SMILES notation for 16-amino-N-[2-[[4-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-4-oxobutyl]disulfanyl]ethyl]hexadecanamide;16-azido-N-[2-[[4-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-4-oxobutyl]disulfanyl]ethyl]hexadecanamide;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxohexanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid?
The canonical SMILES for 16-amino-N-[2-[[4-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-4-oxobutyl]disulfanyl]ethyl]hexadecanamide;16-azido-N-[2-[[4-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-4-oxobutyl]disulfanyl]ethyl]hexadecanamide;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxohexanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid is CC(C)C(=O)Nc1nc2ncc(CN(C(=O)C(F)(F)F)c3ccc(C(=O)O)cc3)nc2c(=O)[nH]1.COC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(N(Cc2cnc3nc(NC(=O)C(C)C)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.COC(=O)[C@H](CCC(C)=O)NC(=O)c1ccc(N(Cc2cnc3nc(NC(=O)C(C)C)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)CCCSSCCNC(=O)CCCCCCCCCCCCCCCN=[N+]=[N-])(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)CCCSSCCNC(=O)CCCCCCC[CH+]CCCCCCCN)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 16-amino-N-[2-[[4-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-4-oxobutyl]disulfanyl]ethyl]hexadecanamide;16-azido-N-[2-[[4-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-4-oxobutyl]disulfanyl]ethyl]hexadecanamide;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxohexanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid?
The InChIKey is LSZKLQZLRLXHPE-OJFOXRCDSA-O. The full InChI is InChI=1S/C48H69N5O6S2.C48H69N3O6S2.C27H28F3N7O7.C26H26F3N7O8.C20H17F3N6O5/c1-57-44-28-24-40(25-29-44)48(39-20-15-14-16-21-39,41-26-30-45(58-2)31-27-41)59-38-42-36-43(54)37-53(42)47(56)23-19-34-60-61-35-33-50-46(55)22-17-12-10-8-6-4-3-5-7-9-11-13-18-32-51-52-49;1-55-44-28-24-40(25-29-44)48(39-20-15-14-16-21-39,41-26-30-45(56-2)31-27-41)57-38-42-36-43(52)37-51(42)47(54)23-19-34-58-59-35-33-50-46(53)22-17-12-10-8-6-4-3-5-7-9-11-13-18-32-49;1-13(2)21(39)35-26-34-20-19(23(41)36-26)32-16(11-31-20)12-37(25(43)27(28,29)30)17-8-6-15(7-9-17)22(40)33-18(24(42)44-4)10-5-14(3)38;1-12(2)20(39)34-25-33-19-18(22(41)35-25)31-14(10-30-19)11-36(24(43)26(27,28)29)15-6-4-13(5-7-15)21(40)32-16(23(42)44-3)8-9-17(37)38;1-9(2)15(30)27-19-26-14-13(16(31)28-19)25-11(7-24-14)8-29(18(34)20(21,22)23)12-5-3-10(4-6-12)17(32)33/h14-16,20-21,24-31,42-43,54H,3-13,17-19,22-23,32-38H2,1-2H3,(H,50,55);3,14-16,20-21,24-31,42-43,52H,4-13,17-19,22-23,32-38,49H2,1-2H3;6-9,11,13,18H,5,10,12H2,1-4H3,(H,33,40)(H2,31,34,35,36,39,41);4-7,10,12,16H,8-9,11H2,1-3H3,(H,32,40)(H,37,38)(H2,30,33,34,35,39,41);3-7,9H,8H2,1-2H3,(H,32,33)(H2,24,26,27,28,30,31)/p+1/t2*42-,43+;18-;16-;/m0000./s1.
What are the key properties of 16-amino-N-[2-[[4-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-4-oxobutyl]disulfanyl]ethyl]hexadecanamide;16-azido-N-[2-[[4-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-4-oxobutyl]disulfanyl]ethyl]hexadecanamide;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxohexanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid?
16-amino-N-[2-[[4-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-4-oxobutyl]disulfanyl]ethyl]hexadecanamide;16-azido-N-[2-[[4-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-4-oxobutyl]disulfanyl]ethyl]hexadecanamide;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxohexanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid has a molecular weight of 3444.95 g/mol, XLogP of 26.19, 91 rotatable bonds, 15 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for 16-amino-N-[2-[[4-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-4-oxobutyl]disulfanyl]ethyl]hexadecanamide;16-azido-N-[2-[[4-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-4-oxobutyl]disulfanyl]ethyl]hexadecanamide;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxohexanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid is sourced from PubChem (CID 136611150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).