(2R)-2-amino-5-[(3S,4S)-3-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-5-oxopentanoic acid

C19H27BrN4O7 — CID 110154489

IUPAC(2R)-2-amino-5-[(3S,4S)-3-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-5-oxopentanoic acid
SMILESC[C@]1(O)CC2(CCN(C(=O)CC[C@@H](N)C(=O)O)CC2)OC[C@@H]1n1cc(Br)c(=O)[nH]c1=O
InChIInChI=1S/C19H27BrN4O7/c1-18(30)10-19(31-9-13(18)24-8-11(20)15(26)22-17(24)29)4-6-23(7-5-19)14(25)3-2-12(21)16(27)28/h8,12-13,30H,2-7,9-10,21H2,1H3,(H,27,28)(H,22,26,29)/t12-,13+,18+/m1/s1
InChIKeyMZFBFYREBBMJHI-VBHSOAQHSA-N
MW503.35 g/mol
LogP-0.44
Rot. Bonds5

About (2R)-2-amino-5-[(3S,4S)-3-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-5-oxopentanoic acid

(2R)-2-amino-5-[(3S,4S)-3-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-5-oxopentanoic acid (PubChem CID 110154489) has the molecular formula C19H27BrN4O7 and a molecular weight of 503.35 g/mol. Its IUPAC name is (2R)-2-amino-5-[(3S,4S)-3-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-5-[(3S,4S)-3-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-5-oxopentanoic acid
PubChem CID110154489
Molecular FormulaC19H27BrN4O7
Molecular Weight503.35 g/mol
Exact Mass502.11
IUPAC Name(2R)-2-amino-5-[(3S,4S)-3-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-5-oxopentanoic acid
SMILESC[C@]1(O)CC2(CCN(C(=O)CC[C@@H](N)C(=O)O)CC2)OC[C@@H]1n1cc(Br)c(=O)[nH]c1=O
InChIInChI=1S/C19H27BrN4O7/c1-18(30)10-19(31-9-13(18)24-8-11(20)15(26)22-17(24)29)4-6-23(7-5-19)14(25)3-2-12(21)16(27)28/h8,12-13,30H,2-7,9-10,21H2,1H3,(H,27,28)(H,22,26,29)/t12-,13+,18+/m1/s1
InChIKeyMZFBFYREBBMJHI-VBHSOAQHSA-N
XLogP-0.44
TPSA167.95 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.35
LogP ≤ 5-0.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2R)-2-amino-5-[(3S,4S)-3-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(4S)-4-amino-5-[(3S,4S)-3-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-5-oxopentanoic acid
CID 110158394
5-bromo-1-[(3S,4S)-9-[(2R)-2,6-diaminohexanoyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidine-2,4-dione
CID 110154201
2-[4-[(3S,4S)-3-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]phenoxy]acetic acid
CID 110158325
2-[2-[(3S,4S)-4-hydroxy-4-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethoxy]acetic acid
CID 110158235
5-[(3S,4S)-3-(5-chloro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 110154160
2-[1-[2-[(3S,4S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]cyclopentyl]acetic acid
CID 110154176
N-[(5S)-5-amino-6-[(3S,4S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-6-oxohexyl]acetamide
CID 110154476
1-[(3R,4R)-9-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)propanoyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]-5-fluoropyrimidine-2,4-dione
CID 110163359
5-[(3S,4S)-3-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-5-oxopentanoic acid
CID 110158229
1-[(3R,4R)-1-(4-aminobutanoyl)-4-hydroxy-4-methylpiperidin-3-yl]-5-methylpyrimidine-2,4-dione
CID 175661587
1-[(3S,4S)-1-(3-aminopropanoyl)-4-hydroxypyrrolidin-3-yl]-5-bromopyrimidine-2,4-dione
CID 110154422
5-fluoro-1-[(3R,4R)-4-hydroxy-9-[1-(2-methoxyethyl)benzimidazole-5-carbonyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidine-2,4-dione
CID 110163363

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-5-[(3S,4S)-3-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-5-oxopentanoic acid?
The IUPAC name of (2R)-2-amino-5-[(3S,4S)-3-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-5-oxopentanoic acid (CID 110154489) is (2R)-2-amino-5-[(3S,4S)-3-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-5-oxopentanoic acid.
What is the SMILES notation for (2R)-2-amino-5-[(3S,4S)-3-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-5-oxopentanoic acid?
The canonical SMILES for (2R)-2-amino-5-[(3S,4S)-3-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-5-oxopentanoic acid is C[C@]1(O)CC2(CCN(C(=O)CC[C@@H](N)C(=O)O)CC2)OC[C@@H]1n1cc(Br)c(=O)[nH]c1=O.
What is the InChIKey of (2R)-2-amino-5-[(3S,4S)-3-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-5-oxopentanoic acid?
The InChIKey is MZFBFYREBBMJHI-VBHSOAQHSA-N. The full InChI is InChI=1S/C19H27BrN4O7/c1-18(30)10-19(31-9-13(18)24-8-11(20)15(26)22-17(24)29)4-6-23(7-5-19)14(25)3-2-12(21)16(27)28/h8,12-13,30H,2-7,9-10,21H2,1H3,(H,27,28)(H,22,26,29)/t12-,13+,18+/m1/s1.
What are the key properties of (2R)-2-amino-5-[(3S,4S)-3-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-5-oxopentanoic acid?
(2R)-2-amino-5-[(3S,4S)-3-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-5-oxopentanoic acid has a molecular weight of 503.35 g/mol, XLogP of -0.44, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-5-[(3S,4S)-3-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-5-oxopentanoic acid is sourced from PubChem (CID 110154489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).