5-[2-[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]-N-[(3S)-2,6-dioxoheptan-3-yl]-4-methylthiophene-2-carboxamide;(2S)-2-[[5-[2-[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]-4-methylthiophene-2-carbonyl]amino]pentanedioic acid;methane

C44H62N10O10S2 — CID 160651450

IUPAC5-[2-[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]-N-[(3S)-2,6-dioxoheptan-3-yl]-4-methylthiophene-2-carboxamide;(2S)-2-[[5-[2-[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]-4-methylthiophene-2-carbonyl]amino]pentanedioic acid;methane
SMILESC.C.CC(=O)CC[C@H](NC(=O)c1cc(C)c(CC[C@@H]2CNc3nc(N)[nH]c(=O)c3C2)s1)C(C)=O.Cc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)sc1CC[C@@H]1CNc2nc(N)[nH]c(=O)c2C1
InChIInChI=1S/C22H29N5O4S.C20H25N5O6S.2CH4/c1-11-8-18(21(31)25-16(13(3)29)6-4-12(2)28)32-17(11)7-5-14-9-15-19(24-10-14)26-22(23)27-20(15)30;1-9-6-14(18(29)23-12(19(30)31)3-5-15(26)27)32-13(9)4-2-10-7-11-16(22-8-10)24-20(21)25-17(11)28;;/h8,14,16H,4-7,9-10H2,1-3H3,(H,25,31)(H4,23,24,26,27,30);6,10,12H,2-5,7-8H2,1H3,(H,23,29)(H,26,27)(H,30,31)(H4,21,22,24,25,28);2*1H4/t14-,16-;10-,12-;;/m00../s1
InChIKeyRKLZAYSLVQWICE-TULVHUFCSA-N
MW955.17 g/mol
LogP4.25
Rot. Bonds18

About 5-[2-[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]-N-[(3S)-2,6-dioxoheptan-3-yl]-4-methylthiophene-2-carboxamide;(2S)-2-[[5-[2-[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]-4-methylthiophene-2-carbonyl]amino]pentanedioic acid;methane

5-[2-[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]-N-[(3S)-2,6-dioxoheptan-3-yl]-4-methylthiophene-2-carboxamide;(2S)-2-[[5-[2-[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]-4-methylthiophene-2-carbonyl]amino]pentanedioic acid;methane (PubChem CID 160651450) has the molecular formula C44H62N10O10S2 and a molecular weight of 955.17 g/mol. Its IUPAC name is 5-[2-[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]-N-[(3S)-2,6-dioxoheptan-3-yl]-4-methylthiophene-2-carboxamide;(2S)-2-[[5-[2-[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]-4-methylthiophene-2-carbonyl]amino]pentanedioic acid;methane.

Molecular Properties

Compound Name5-[2-[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]-N-[(3S)-2,6-dioxoheptan-3-yl]-4-methylthiophene-2-carboxamide;(2S)-2-[[5-[2-[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]-4-methylthiophene-2-carbonyl]amino]pentanedioic acid;methane
PubChem CID160651450
Molecular FormulaC44H62N10O10S2
Molecular Weight955.17 g/mol
Exact Mass954.41
IUPAC Name5-[2-[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]-N-[(3S)-2,6-dioxoheptan-3-yl]-4-methylthiophene-2-carboxamide;(2S)-2-[[5-[2-[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]-4-methylthiophene-2-carbonyl]amino]pentanedioic acid;methane
SMILESC.C.CC(=O)CC[C@H](NC(=O)c1cc(C)c(CC[C@@H]2CNc3nc(N)[nH]c(=O)c3C2)s1)C(C)=O.Cc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)sc1CC[C@@H]1CNc2nc(N)[nH]c(=O)c2C1
InChIInChI=1S/C22H29N5O4S.C20H25N5O6S.2CH4/c1-11-8-18(21(31)25-16(13(3)29)6-4-12(2)28)32-17(11)7-5-14-9-15-19(24-10-14)26-22(23)27-20(15)30;1-9-6-14(18(29)23-12(19(30)31)3-5-15(26)27)32-13(9)4-2-10-7-11-16(22-8-10)24-20(21)25-17(11)28;;/h8,14,16H,4-7,9-10H2,1-3H3,(H,25,31)(H4,23,24,26,27,30);6,10,12H,2-5,7-8H2,1H3,(H,23,29)(H,26,27)(H,30,31)(H4,21,22,24,25,28);2*1H4/t14-,16-;10-,12-;;/m00../s1
InChIKeyRKLZAYSLVQWICE-TULVHUFCSA-N
XLogP4.25
TPSA334.54 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500955.17
LogP ≤ 54.25
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Analyze 5-[2-[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]-N-[(3S)-2,6-dioxoheptan-3-yl]-4-methylthiophene-2-carboxamide;(2S)-2-[[5-[2-[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]-4-methylthiophene-2-carbonyl]amino]pentanedioic acid;methane with MolForge

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Related Compounds

5-[2-[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]-N-[(3S)-2,6-dioxoheptan-3-yl]-4-methylthiophene-2-carboxamide
CID 135992025
(2S)-2-[[2-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]thiophene-3-carbonyl]amino]pentanedioic acid
CID 135977978
6-[2-(5-acetyl-3-methylthiophen-2-yl)ethyl]-2-amino-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-4-one
CID 135992014
(2S)-2-[[4-[[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]methyl]benzoyl]amino]pentanedioic acid
CID 135544291
diethyl (2S)-2-[[(4S)-4-[[4-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoyl](15N)amino]-5-ethoxy-5-oxopentanoyl](15N)amino]pentanedioate
CID 135506941
(2S)-2-[[5-[2-(2,4-diamino-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-6-yl)ethyl]-1H-pyrrole-3-carbonyl]amino]pentanedioic acid
CID 54495811
(2S)-2-[[4-[2-(2-amino-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid
CID 135480180
5-[2-[(6R)-2-amino-4-oxo-3,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]-4-methylthiophene-2-carboxylic acid
CID 135467755
2-[[3-[(2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 135483769
ethyl 2-[[5-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]thiophene-2-carbonyl]amino]acetate
CID 135848320
2-[[4-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoyl]amino]-3-(2H-tetrazol-5-yl)propanoic acid
CID 135848323
(2S)-2-[[4-[(2S,6R)-11-amino-13-oxo-4,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),10-dien-4-yl]benzoyl]amino]pentanedioic acid
CID 136881995

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]-N-[(3S)-2,6-dioxoheptan-3-yl]-4-methylthiophene-2-carboxamide;(2S)-2-[[5-[2-[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]-4-methylthiophene-2-carbonyl]amino]pentanedioic acid;methane?
The IUPAC name of 5-[2-[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]-N-[(3S)-2,6-dioxoheptan-3-yl]-4-methylthiophene-2-carboxamide;(2S)-2-[[5-[2-[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]-4-methylthiophene-2-carbonyl]amino]pentanedioic acid;methane (CID 160651450) is 5-[2-[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]-N-[(3S)-2,6-dioxoheptan-3-yl]-4-methylthiophene-2-carboxamide;(2S)-2-[[5-[2-[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]-4-methylthiophene-2-carbonyl]amino]pentanedioic acid;methane.
What is the SMILES notation for 5-[2-[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]-N-[(3S)-2,6-dioxoheptan-3-yl]-4-methylthiophene-2-carboxamide;(2S)-2-[[5-[2-[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]-4-methylthiophene-2-carbonyl]amino]pentanedioic acid;methane?
The canonical SMILES for 5-[2-[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]-N-[(3S)-2,6-dioxoheptan-3-yl]-4-methylthiophene-2-carboxamide;(2S)-2-[[5-[2-[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]-4-methylthiophene-2-carbonyl]amino]pentanedioic acid;methane is C.C.CC(=O)CC[C@H](NC(=O)c1cc(C)c(CC[C@@H]2CNc3nc(N)[nH]c(=O)c3C2)s1)C(C)=O.Cc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)sc1CC[C@@H]1CNc2nc(N)[nH]c(=O)c2C1.
What is the InChIKey of 5-[2-[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]-N-[(3S)-2,6-dioxoheptan-3-yl]-4-methylthiophene-2-carboxamide;(2S)-2-[[5-[2-[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]-4-methylthiophene-2-carbonyl]amino]pentanedioic acid;methane?
The InChIKey is RKLZAYSLVQWICE-TULVHUFCSA-N. The full InChI is InChI=1S/C22H29N5O4S.C20H25N5O6S.2CH4/c1-11-8-18(21(31)25-16(13(3)29)6-4-12(2)28)32-17(11)7-5-14-9-15-19(24-10-14)26-22(23)27-20(15)30;1-9-6-14(18(29)23-12(19(30)31)3-5-15(26)27)32-13(9)4-2-10-7-11-16(22-8-10)24-20(21)25-17(11)28;;/h8,14,16H,4-7,9-10H2,1-3H3,(H,25,31)(H4,23,24,26,27,30);6,10,12H,2-5,7-8H2,1H3,(H,23,29)(H,26,27)(H,30,31)(H4,21,22,24,25,28);2*1H4/t14-,16-;10-,12-;;/m00../s1.
What are the key properties of 5-[2-[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]-N-[(3S)-2,6-dioxoheptan-3-yl]-4-methylthiophene-2-carboxamide;(2S)-2-[[5-[2-[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]-4-methylthiophene-2-carbonyl]amino]pentanedioic acid;methane?
5-[2-[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]-N-[(3S)-2,6-dioxoheptan-3-yl]-4-methylthiophene-2-carboxamide;(2S)-2-[[5-[2-[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]-4-methylthiophene-2-carbonyl]amino]pentanedioic acid;methane has a molecular weight of 955.17 g/mol, XLogP of 4.25, 18 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]-N-[(3S)-2,6-dioxoheptan-3-yl]-4-methylthiophene-2-carboxamide;(2S)-2-[[5-[2-[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]-4-methylthiophene-2-carbonyl]amino]pentanedioic acid;methane is sourced from PubChem (CID 160651450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).