(2S)-2-(1,7-dicyclopropyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide

C21H27N5O5S2 — CID 30294813

IUPAC(2S)-2-(1,7-dicyclopropyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide
SMILESCCN(C(=O)[C@H](C)Sc1nc(C2CC2)nc2c1c(=O)[nH]c(=O)n2C1CC1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H27N5O5S2/c1-3-25(14-8-9-33(30,31)10-14)20(28)11(2)32-19-15-17(22-16(23-19)12-4-5-12)26(13-6-7-13)21(29)24-18(15)27/h11-14H,3-10H2,1-2H3,(H,24,27,29)/t11-,14+/m0/s1
InChIKeyPGGKBAAMNDAAPT-SMDDNHRTSA-N
MW493.61 g/mol
LogP1.21
Rot. Bonds7

About (2S)-2-(1,7-dicyclopropyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide

(2S)-2-(1,7-dicyclopropyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide (PubChem CID 30294813) has the molecular formula C21H27N5O5S2 and a molecular weight of 493.61 g/mol. Its IUPAC name is (2S)-2-(1,7-dicyclopropyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide.

Molecular Properties

Compound Name(2S)-2-(1,7-dicyclopropyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide
PubChem CID30294813
Molecular FormulaC21H27N5O5S2
Molecular Weight493.61 g/mol
Exact Mass493.15
IUPAC Name(2S)-2-(1,7-dicyclopropyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide
SMILESCCN(C(=O)[C@H](C)Sc1nc(C2CC2)nc2c1c(=O)[nH]c(=O)n2C1CC1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H27N5O5S2/c1-3-25(14-8-9-33(30,31)10-14)20(28)11(2)32-19-15-17(22-16(23-19)12-4-5-12)26(13-6-7-13)21(29)24-18(15)27/h11-14H,3-10H2,1-2H3,(H,24,27,29)/t11-,14+/m0/s1
InChIKeyPGGKBAAMNDAAPT-SMDDNHRTSA-N
XLogP1.21
TPSA135.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(2R)-2-(1,7-dicyclopropyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 31207410
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 26011811
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 45356111
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 26933225
(2S)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide
CID 9378229
(2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide
CID 9378231
1,7-dicyclopropyl-5-(3-hydroxypropylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 31205976
(2R)-2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide
CID 26009376
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(4-methoxyphenyl)sulfanylpropanamide
CID 27971689
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide
CID 40972624
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-thieno[3,2-d]pyrimidin-4-ylsulfanylpropanamide
CID 18123993
(2R)-2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide
CID 42009059

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,7-dicyclopropyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide?
The IUPAC name of (2S)-2-(1,7-dicyclopropyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide (CID 30294813) is (2S)-2-(1,7-dicyclopropyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide.
What is the SMILES notation for (2S)-2-(1,7-dicyclopropyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide?
The canonical SMILES for (2S)-2-(1,7-dicyclopropyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide is CCN(C(=O)[C@H](C)Sc1nc(C2CC2)nc2c1c(=O)[nH]c(=O)n2C1CC1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of (2S)-2-(1,7-dicyclopropyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide?
The InChIKey is PGGKBAAMNDAAPT-SMDDNHRTSA-N. The full InChI is InChI=1S/C21H27N5O5S2/c1-3-25(14-8-9-33(30,31)10-14)20(28)11(2)32-19-15-17(22-16(23-19)12-4-5-12)26(13-6-7-13)21(29)24-18(15)27/h11-14H,3-10H2,1-2H3,(H,24,27,29)/t11-,14+/m0/s1.
What are the key properties of (2S)-2-(1,7-dicyclopropyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide?
(2S)-2-(1,7-dicyclopropyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide has a molecular weight of 493.61 g/mol, XLogP of 1.21, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,7-dicyclopropyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide is sourced from PubChem (CID 30294813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).