ethyl (5R)-5-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxohexanoate

C20H31N3O8S — CID 160938065

IUPACethyl (5R)-5-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxohexanoate
SMILESCCOC(=O)CCC(=O)[C@H](CSC1CC(=O)N(CC)C1=O)NC(=O)CC[C@H](N)C(=O)OC
InChIInChI=1S/C20H31N3O8S/c1-4-23-17(26)10-15(19(23)28)32-11-13(14(24)7-9-18(27)31-5-2)22-16(25)8-6-12(21)20(29)30-3/h12-13,15H,4-11,21H2,1-3H3,(H,22,25)/t12-,13-,15?/m0/s1
InChIKeySUDFAHVGXJJPNO-QNIGDANOSA-N
MW473.55 g/mol
LogP-0.46
Rot. Bonds14

About ethyl (5R)-5-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxohexanoate

ethyl (5R)-5-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxohexanoate (PubChem CID 160938065) has the molecular formula C20H31N3O8S and a molecular weight of 473.55 g/mol. Its IUPAC name is ethyl (5R)-5-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxohexanoate.

Molecular Properties

Compound Nameethyl (5R)-5-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxohexanoate
PubChem CID160938065
Molecular FormulaC20H31N3O8S
Molecular Weight473.55 g/mol
Exact Mass473.18
IUPAC Nameethyl (5R)-5-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxohexanoate
SMILESCCOC(=O)CCC(=O)[C@H](CSC1CC(=O)N(CC)C1=O)NC(=O)CC[C@H](N)C(=O)OC
InChIInChI=1S/C20H31N3O8S/c1-4-23-17(26)10-15(19(23)28)32-11-13(14(24)7-9-18(27)31-5-2)22-16(25)8-6-12(21)20(29)30-3/h12-13,15H,4-11,21H2,1-3H3,(H,22,25)/t12-,13-,15?/m0/s1
InChIKeySUDFAHVGXJJPNO-QNIGDANOSA-N
XLogP-0.46
TPSA162.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl (5R)-5-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxohexanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (5R)-5-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxohexanoate bromide
CID 157166060
(5R)-5-amino-6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxohexanoic acid
CID 159589502
ethyl 5-[(4-amino-5-methoxy-5-oxopentanoyl)amino]-4-oxo-6-(2-oxopentyldisulfanyl)hexanoate bromide
CID 160823625
3-(2-amino-4-methyl-3-oxopentyl)sulfanyl-1-ethylpyrrolidine-2,5-dione
CID 167447952
methyl (5R)-5-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]-4-oxo-6-propanoylsulfanylhexanoate
CID 159107716
methyl 3-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanyl-2-methylpropanoate
CID 66115561
diethyl 2-[[4-amino-5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-5-oxopentanoyl]amino]pentanedioate
CID 86178402
(2,5-dioxopyrrolidin-1-yl) 6-[3-[2-[(2-aminoacetyl)amino]-3-oxobutyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoate
CID 121459701
5-O-ethyl 1-O-methyl 2-acetamidopentanedioate
CID 11345256
2-amino-3-[2,5-dioxo-1-[3-oxo-3-(2-propoxyethylamino)propyl]pyrrolidin-3-yl]sulfanylpropanoic acid
CID 118017222
2-acetamido-N-[1-amino-6-[3-[3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxohexan-2-yl]-6-(propanoylamino)hexanamide
CID 70794476
5-O-ethyl 1-O-propan-2-yl 2-aminopentanedioate
CID 89267661

Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-5-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxohexanoate?
The IUPAC name of ethyl (5R)-5-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxohexanoate (CID 160938065) is ethyl (5R)-5-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxohexanoate.
What is the SMILES notation for ethyl (5R)-5-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxohexanoate?
The canonical SMILES for ethyl (5R)-5-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxohexanoate is CCOC(=O)CCC(=O)[C@H](CSC1CC(=O)N(CC)C1=O)NC(=O)CC[C@H](N)C(=O)OC.
What is the InChIKey of ethyl (5R)-5-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxohexanoate?
The InChIKey is SUDFAHVGXJJPNO-QNIGDANOSA-N. The full InChI is InChI=1S/C20H31N3O8S/c1-4-23-17(26)10-15(19(23)28)32-11-13(14(24)7-9-18(27)31-5-2)22-16(25)8-6-12(21)20(29)30-3/h12-13,15H,4-11,21H2,1-3H3,(H,22,25)/t12-,13-,15?/m0/s1.
What are the key properties of ethyl (5R)-5-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxohexanoate?
ethyl (5R)-5-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxohexanoate has a molecular weight of 473.55 g/mol, XLogP of -0.46, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R)-5-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxohexanoate is sourced from PubChem (CID 160938065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).