(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C39H48F3N13O13S — CID 144947751

IUPAC(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESC[C@H](NC(=O)CC[C@@H](NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1)C(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CS)C(=O)O
InChIInChI=1S/C39H48F3N13O13S/c1-15(28(57)46-16(2)29(58)47-17(3)30(59)48-18(4)31(60)49-19(5)32(61)52-24(14-69)36(66)67)45-25(56)11-10-23(35(64)65)51-33(62)20-6-8-22(9-7-20)55(37(68)39(40,41)42)13-21-12-44-27-26(50-21)34(63)54-38(43)53-27/h6-9,12,15-19,23-24,69H,10-11,13-14H2,1-5H3,(H,45,56)(H,46,57)(H,47,58)(H,48,59)(H,49,60)(H,51,62)(H,52,61)(H,64,65)(H,66,67)(H3,43,44,53,54,63)/t15-,16+,17-,18+,19-,23+,24+/m0/s1
InChIKeyOEIOCTIUMIGIML-QPTDJLEWSA-N
MW995.95 g/mol
LogP-2.62
Rot. Bonds22

About (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 144947751) has the molecular formula C39H48F3N13O13S and a molecular weight of 995.95 g/mol. Its IUPAC name is (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID144947751
Molecular FormulaC39H48F3N13O13S
Molecular Weight995.95 g/mol
Exact Mass995.32
IUPAC Name(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESC[C@H](NC(=O)CC[C@@H](NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1)C(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CS)C(=O)O
InChIInChI=1S/C39H48F3N13O13S/c1-15(28(57)46-16(2)29(58)47-17(3)30(59)48-18(4)31(60)49-19(5)32(61)52-24(14-69)36(66)67)45-25(56)11-10-23(35(64)65)51-33(62)20-6-8-22(9-7-20)55(37(68)39(40,41)42)13-21-12-44-27-26(50-21)34(63)54-38(43)53-27/h6-9,12,15-19,23-24,69H,10-11,13-14H2,1-5H3,(H,45,56)(H,46,57)(H,47,58)(H,48,59)(H,49,60)(H,51,62)(H,52,61)(H,64,65)(H,66,67)(H3,43,44,53,54,63)/t15-,16+,17-,18+,19-,23+,24+/m0/s1
InChIKeyOEIOCTIUMIGIML-QPTDJLEWSA-N
XLogP-2.62
TPSA396.16 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500995.95
LogP ≤ 5-2.62
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[[(2S)-1-[[(2R)-4-carboxy-1-[[(2S)-1-[[(2R)-4-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxohexan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxohexan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxohexan-2-yl]amino]-5-oxopentanoic acid
CID 136980975
(2S)-6-amino-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
CID 136644602
(2S)-3-amino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]propanoic acid
CID 166074890
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[[4-(5-aminopentylamino)-4-oxobutyl]amino]-5-oxopentanoic acid
CID 144610537
4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]-N-[4-oxo-4-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-(1-sulfanylpropan-2-ylamino)ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]butyl]benzamide
CID 137153595
tert-butyl 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxo-5-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]pentanoate
CID 139509419
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]acetic acid
CID 166074895
2-methylpropyl 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoate
CID 170121622
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(3-chloropropanoyl)amino]benzoyl]amino]pentanedioic acid
CID 135399073
(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 136766503
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 135415773
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2-methoxyacetyl)amino]benzoyl]amino]pentanedioic acid
CID 136791474

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 144947751) is (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is C[C@H](NC(=O)CC[C@@H](NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1)C(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CS)C(=O)O.
What is the InChIKey of (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is OEIOCTIUMIGIML-QPTDJLEWSA-N. The full InChI is InChI=1S/C39H48F3N13O13S/c1-15(28(57)46-16(2)29(58)47-17(3)30(59)48-18(4)31(60)49-19(5)32(61)52-24(14-69)36(66)67)45-25(56)11-10-23(35(64)65)51-33(62)20-6-8-22(9-7-20)55(37(68)39(40,41)42)13-21-12-44-27-26(50-21)34(63)54-38(43)53-27/h6-9,12,15-19,23-24,69H,10-11,13-14H2,1-5H3,(H,45,56)(H,46,57)(H,47,58)(H,48,59)(H,49,60)(H,51,62)(H,52,61)(H,64,65)(H,66,67)(H3,43,44,53,54,63)/t15-,16+,17-,18+,19-,23+,24+/m0/s1.
What are the key properties of (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 995.95 g/mol, XLogP of -2.62, 22 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 144947751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).