methane;methyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid

C73H88F6N16O17 — CID 161188117

IUPACmethane;methyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid
SMILESC.C.C.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](N)CCCCNC(=O)OCc1ccccc1.COC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)c1ccc(N(Cc2cnc3nc(NC(=O)C(C)C)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C35H37F3N8O8.C20H17F3N6O5.C15H22N2O4.3CH4/c1-20(2)28(47)44-33-43-27-26(30(49)45-33)41-23(17-40-27)18-46(32(51)35(36,37)38)24-14-12-22(13-15-24)29(48)42-25(31(50)53-3)11-7-8-16-39-34(52)54-19-21-9-5-4-6-10-21;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;1-20-14(18)13(16)9-5-6-10-17-15(19)21-11-12-7-3-2-4-8-12;;;/h4-6,9-10,12-15,17,20,25H,7-8,11,16,18-19H2,1-3H3,(H,39,52)(H,42,48)(H2,40,43,44,45,47,49);3-7,9H,8H2,1-2H3,(H,32,33)(H2,24,26,27,28,30,31);2-4,7-8,13H,5-6,9-11,16H2,1H3,(H,17,19);3*1H4/t25-;;13-;;;/m0.0.../s1
InChIKeyUTIYZNMZDIMHQW-JHPKKCCQSA-N
MW1575.59 g/mol
LogP9.36
Rot. Bonds29

About methane;methyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid

methane;methyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid (PubChem CID 161188117) has the molecular formula C73H88F6N16O17 and a molecular weight of 1575.59 g/mol. Its IUPAC name is methane;methyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid.

Molecular Properties

Compound Namemethane;methyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid
PubChem CID161188117
Molecular FormulaC73H88F6N16O17
Molecular Weight1575.59 g/mol
Exact Mass1574.64
IUPAC Namemethane;methyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid
SMILESC.C.C.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](N)CCCCNC(=O)OCc1ccccc1.COC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)c1ccc(N(Cc2cnc3nc(NC(=O)C(C)C)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C35H37F3N8O8.C20H17F3N6O5.C15H22N2O4.3CH4/c1-20(2)28(47)44-33-43-27-26(30(49)45-33)41-23(17-40-27)18-46(32(51)35(36,37)38)24-14-12-22(13-15-24)29(48)42-25(31(50)53-3)11-7-8-16-39-34(52)54-19-21-9-5-4-6-10-21;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;1-20-14(18)13(16)9-5-6-10-17-15(19)21-11-12-7-3-2-4-8-12;;;/h4-6,9-10,12-15,17,20,25H,7-8,11,16,18-19H2,1-3H3,(H,39,52)(H,42,48)(H2,40,43,44,45,47,49);3-7,9H,8H2,1-2H3,(H,32,33)(H2,24,26,27,28,30,31);2-4,7-8,13H,5-6,9-11,16H2,1H3,(H,17,19);3*1H4/t25-;;13-;;;/m0.0.../s1
InChIKeyUTIYZNMZDIMHQW-JHPKKCCQSA-N
XLogP9.36
TPSA463.56 Ų
H-Bond Donors9
H-Bond Acceptors23
Rotatable Bonds29
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001575.59
LogP ≤ 59.36
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methane;methyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid with MolForge

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Related Compounds

N10-(Trifluoroacetyl)pteroic acid
CID 135405262
2-[[4-[(2,4-Diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 289162
2-[[4-[(2,4-Diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 44362619
(2S)-2-[[(2S)-2-[2-[(2-azanyl-4-oxidanylidene-3H-pteridin-7-yl)carbonylamino]ethanoylamino]-3-phenyl-propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 165430644
(2S)-2-[[(2S)-2-[[2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 165430646
4-[[2-Amino-4-oxo-1-(2,2,2-trifluoroacetyl)pteridin-6-yl]methylamino]benzoic acid
CID 22001058
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (3S)-3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(pyridine-3-carbonyl)amino]ethyl]morpholine-4-carboxylate
CID 117673711
2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzenecarboximidoyl]oxy-5-[4-[[2-[4,7-bis(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]anilino]-5-oxopentanoic acid;4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;[5-oxo-5-[4-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]anilino]pentan-2-yl] 4-[(2-amino-4-oxo-2,3-dihydro-1H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzenecarboximidate;[5-oxo-5-[4-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]anilino]pentan-2-yl] 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzenecarboximidate
CID 135960587
methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxo-8-[1-(4-oxo-4-phenylmethoxybutoxy)cyclopentyl]oxyoctanoate
CID 135967049
methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxo-8-[2-(4-oxo-4-phenylmethoxybutoxy)propan-2-yloxy]octanoate
CID 135967055
methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxo-8-[1-(4-oxo-4-phenylmethoxybutoxy)cyclohexyl]oxyoctanoate
CID 135967062
methyl (2S)-8-[3,3-dimethyl-2-(4-oxo-4-phenylmethoxybutoxy)butan-2-yl]oxy-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate
CID 135967071

Frequently Asked Questions

What is the IUPAC name of methane;methyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid?
The IUPAC name of methane;methyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid (CID 161188117) is methane;methyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid.
What is the SMILES notation for methane;methyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid?
The canonical SMILES for methane;methyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid is C.C.C.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](N)CCCCNC(=O)OCc1ccccc1.COC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)c1ccc(N(Cc2cnc3nc(NC(=O)C(C)C)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.
What is the InChIKey of methane;methyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid?
The InChIKey is UTIYZNMZDIMHQW-JHPKKCCQSA-N. The full InChI is InChI=1S/C35H37F3N8O8.C20H17F3N6O5.C15H22N2O4.3CH4/c1-20(2)28(47)44-33-43-27-26(30(49)45-33)41-23(17-40-27)18-46(32(51)35(36,37)38)24-14-12-22(13-15-24)29(48)42-25(31(50)53-3)11-7-8-16-39-34(52)54-19-21-9-5-4-6-10-21;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;1-20-14(18)13(16)9-5-6-10-17-15(19)21-11-12-7-3-2-4-8-12;;;/h4-6,9-10,12-15,17,20,25H,7-8,11,16,18-19H2,1-3H3,(H,39,52)(H,42,48)(H2,40,43,44,45,47,49);3-7,9H,8H2,1-2H3,(H,32,33)(H2,24,26,27,28,30,31);2-4,7-8,13H,5-6,9-11,16H2,1H3,(H,17,19);3*1H4/t25-;;13-;;;/m0.0.../s1.
What are the key properties of methane;methyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid?
methane;methyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid has a molecular weight of 1575.59 g/mol, XLogP of 9.36, 29 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid is sourced from PubChem (CID 161188117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).