[(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,5-dimethylpyrazolidine-3-carboxylate

C20H35N4O9PS — CID 142278832

IUPAC[(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,5-dimethylpyrazolidine-3-carboxylate
SMILESCC(=O)SCCNC(=O)CCNC(=O)[C@@H]1OP(=O)(OCOC(=O)C2CC(C)NN2C)OCC1(C)C
InChIInChI=1S/C20H35N4O9PS/c1-13-10-15(24(5)23-13)19(28)30-12-32-34(29)31-11-20(3,4)17(33-34)18(27)22-7-6-16(26)21-8-9-35-14(2)25/h13,15,17,23H,6-12H2,1-5H3,(H,21,26)(H,22,27)/t13?,15?,17-,34?/m0/s1
InChIKeyOYPVSXOMHOTSFD-AGFVUYFOSA-N
MW538.56 g/mol
LogP0.55
Rot. Bonds11

About [(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,5-dimethylpyrazolidine-3-carboxylate

[(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,5-dimethylpyrazolidine-3-carboxylate (PubChem CID 142278832) has the molecular formula C20H35N4O9PS and a molecular weight of 538.56 g/mol. Its IUPAC name is [(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,5-dimethylpyrazolidine-3-carboxylate.

Molecular Properties

Compound Name[(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,5-dimethylpyrazolidine-3-carboxylate
PubChem CID142278832
Molecular FormulaC20H35N4O9PS
Molecular Weight538.56 g/mol
Exact Mass538.19
IUPAC Name[(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,5-dimethylpyrazolidine-3-carboxylate
SMILESCC(=O)SCCNC(=O)CCNC(=O)[C@@H]1OP(=O)(OCOC(=O)C2CC(C)NN2C)OCC1(C)C
InChIInChI=1S/C20H35N4O9PS/c1-13-10-15(24(5)23-13)19(28)30-12-32-34(29)31-11-20(3,4)17(33-34)18(27)22-7-6-16(26)21-8-9-35-14(2)25/h13,15,17,23H,6-12H2,1-5H3,(H,21,26)(H,22,27)/t13?,15?,17-,34?/m0/s1
InChIKeyOYPVSXOMHOTSFD-AGFVUYFOSA-N
XLogP0.55
TPSA161.60 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.56
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,5-dimethylpyrazolidine-3-carboxylate?
The IUPAC name of [(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,5-dimethylpyrazolidine-3-carboxylate (CID 142278832) is [(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,5-dimethylpyrazolidine-3-carboxylate.
What is the SMILES notation for [(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,5-dimethylpyrazolidine-3-carboxylate?
The canonical SMILES for [(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,5-dimethylpyrazolidine-3-carboxylate is CC(=O)SCCNC(=O)CCNC(=O)[C@@H]1OP(=O)(OCOC(=O)C2CC(C)NN2C)OCC1(C)C.
What is the InChIKey of [(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,5-dimethylpyrazolidine-3-carboxylate?
The InChIKey is OYPVSXOMHOTSFD-AGFVUYFOSA-N. The full InChI is InChI=1S/C20H35N4O9PS/c1-13-10-15(24(5)23-13)19(28)30-12-32-34(29)31-11-20(3,4)17(33-34)18(27)22-7-6-16(26)21-8-9-35-14(2)25/h13,15,17,23H,6-12H2,1-5H3,(H,21,26)(H,22,27)/t13?,15?,17-,34?/m0/s1.
What are the key properties of [(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,5-dimethylpyrazolidine-3-carboxylate?
[(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,5-dimethylpyrazolidine-3-carboxylate has a molecular weight of 538.56 g/mol, XLogP of 0.55, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,5-dimethylpyrazolidine-3-carboxylate is sourced from PubChem (CID 142278832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).